Metabolite 4-(4-chlorophenyl)-4-hydroxypiperidine

Name
4-(4-chlorophenyl)-4-hydroxypiperidine
Description
Not Available
Structure
Synonyms
Not Available
UNII
UND92FKS0W
CAS number
Not Available
Weight
Average: 211.688
Monoisotopic: 211.076391782
Chemical Formula
C11H14ClNO
InChI Key
LZAYOZUFUAMFLD-UHFFFAOYSA-N
InChI
InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
IUPAC Name
4-(4-chlorophenyl)piperidin-4-ol
SMILES
OC1(CCNCC1)C1=CC=C(Cl)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9400000000-5958c2e8aa283789e161
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052f-7900000000-c95e892ebee768e25bd7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0390000000-42b907e6faec0befd754
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-614c5e2891b0a7d10b4b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-6910000000-5af65bc635292df936bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-8190000000-4ae2c8d3ed01ff533264
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-bc4ea13f041c8331ecb0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-6acf7afaf9b3ebd45384
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-143.3594083
predicted
DarkChem Lite v0.1.0
[M-H]-140.66653
predicted
DeepCCS 1.0 (2019)
[M+H]+143.9742083
predicted
DarkChem Lite v0.1.0
[M+H]+143.51889
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.5835083
predicted
DarkChem Lite v0.1.0
[M+Na]+152.3621
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060902
ChemSpider
35086
BindingDB
50021772
ChEBI
169225
ChEMBL
CHEMBL3298755
ZINC
ZINC000000132448
Predicted Properties
PropertyValueSource
Water Solubility1.26 mg/mLALOGPS
logP1.82ALOGPS
logP1.38Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.97Chemaxon
pKa (Strongest Basic)9.39Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area32.26 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity57.72 m3·mol-1Chemaxon
Polarizability22.22 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon