4-(4-FLUOROBENZYL)PIPERIDINE

Identification

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Name
4-(4-FLUOROBENZYL)PIPERIDINE
Accession Number
DB07110
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 193.2605
Monoisotopic: 193.126677722
Chemical Formula
C12H16FN
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3699841
PubChem Substance
99443581
ChemSpider
2931623
BindingDB
15788
ChEMBL
CHEMBL144527
HET
4FP
PDB Entries
2ohn

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Fluorobenzene / Halobenzene / Aralkylamine / Aryl fluoride / Aryl halide / Monocyclic benzene moiety / Benzenoid / Secondary aliphatic amine / Secondary amine
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
piperidines, organofluorine compound (CHEBI:40086)

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on June 04, 2019 06:34