NAV

4-(4-FLUOROBENZYL)PIPERIDINE

Identification

Generic Name
4-(4-FLUOROBENZYL)PIPERIDINE
DrugBank Accession Number
DB07110
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 193.2605
Monoisotopic: 193.126677722
Chemical Formula
C12H16FN
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-secretase 1Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Benzylpiperidines
Direct Parent
4-benzylpiperidines
Alternative Parents
Fluorobenzenes / Aralkylamines / Aryl fluorides / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
4-benzylpiperidine / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene / Halobenzene
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
piperidines, organofluorine compound (CHEBI:40086)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JLAKCHGEEBPDQI-UHFFFAOYSA-N
InChI
InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
IUPAC Name
4-[(4-fluorophenyl)methyl]piperidine
SMILES
FC1=CC=C(CC2CCNCC2)C=C1

References

General References
Not Available
PubChem Compound
3699841
PubChem Substance
99443581
ChemSpider
2931623
BindingDB
15788
ChEMBL
CHEMBL144527
ZINC
ZINC000002512916
PDBe Ligand
4FP
PDB Entries
2ohn

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0256 mg/mLALOGPS
logP2.73ALOGPS
logP2.67Chemaxon
logS-3.9ALOGPS
pKa (Strongest Basic)10.35Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area12.03 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity56.3 m3·mol-1Chemaxon
Polarizability21.13 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9795
Blood Brain Barrier+0.981
Caco-2 permeable+0.6705
P-glycoprotein substrateSubstrate0.6613
P-glycoprotein inhibitor INon-inhibitor0.5204
P-glycoprotein inhibitor IINon-inhibitor0.7988
Renal organic cation transporterInhibitor0.7169
CYP450 2C9 substrateNon-substrate0.8743
CYP450 2D6 substrateSubstrate0.5727
CYP450 3A4 substrateNon-substrate0.7475
CYP450 1A2 substrateInhibitor0.8615
CYP450 2C9 inhibitorNon-inhibitor0.7888
CYP450 2D6 inhibitorInhibitor0.8645
CYP450 2C19 inhibitorNon-inhibitor0.7039
CYP450 3A4 inhibitorNon-inhibitor0.7016
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5522
Ames testNon AMES toxic0.7979
CarcinogenicityNon-carcinogens0.91
BiodegradationNot ready biodegradable0.9899
Rat acute toxicity3.1052 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6595
hERG inhibition (predictor II)Inhibitor0.8046
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a59-8900000000-4459c928296a36972094
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-7d69969d4e6b0eebcbf9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-1900000000-6b7a1de7145e5c6918da
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-05b71453d0c6e56f7578
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2900000000-3621f477db0c7d210901
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06yk-4900000000-988452ffbcb7741a2dcf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-3900000000-c54dd5173426b8fed571
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-139.23619
predicted
DeepCCS 1.0 (2019)
[M+H]+142.60774
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.02075
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Beta-secretase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Peptidase activity
Specific Function
Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
Gene Name
BACE1
Uniprot ID
P56817
Uniprot Name
Beta-secretase 1
Molecular Weight
55710.28 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52