[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol

C19H22ClNO2 — CID 59438124

IUPAC[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol
SMILESOC(O)[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO2/c20-16-8-6-15(7-9-16)18-13-21(11-10-17(18)19(22)23)12-14-4-2-1-3-5-14/h1-9,17-19,22-23H,10-13H2/t17-,18+/m0/s1
InChIKeySAJHSCHNNHFVAV-ZWKOTPCHSA-N
MW331.84 g/mol
LogP3.26
Rot. Bonds4

About [(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol

[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol (PubChem CID 59438124) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is [(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol.

Molecular Properties

Compound Name[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol
PubChem CID59438124
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol
SMILESOC(O)[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO2/c20-16-8-6-15(7-9-16)18-13-21(11-10-17(18)19(22)23)12-14-4-2-1-3-5-14/h1-9,17-19,22-23H,10-13H2/t17-,18+/m0/s1
InChIKeySAJHSCHNNHFVAV-ZWKOTPCHSA-N
XLogP3.26
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol
CID 162260997
2-[1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanamine
CID 68756665
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
3-(4-chlorophenyl)-4-methyl-1-(2-phenylethyl)piperidine
CID 91295133
(1R)-1-[(3R,4S)-1-benzyl-4-(4-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67131561
4-[1-benzyl-4-(1-hydroxyethyl)pyrrolidin-3-yl]benzonitrile
CID 66999687
(3S,4R)-1-benzyl-3-(4-chlorophenyl)-N-methoxy-N-methylpiperidine-4-carboxamide
CID 59438190
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 4991366
sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate
CID 165455948
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol?
The IUPAC name of [(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol (CID 59438124) is [(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol.
What is the SMILES notation for [(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol?
The canonical SMILES for [(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol is OC(O)[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol?
The InChIKey is SAJHSCHNNHFVAV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H22ClNO2/c20-16-8-6-15(7-9-16)18-13-21(11-10-17(18)19(22)23)12-14-4-2-1-3-5-14/h1-9,17-19,22-23H,10-13H2/t17-,18+/m0/s1.
What are the key properties of [(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol?
[(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol has a molecular weight of 331.84 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]methanediol is sourced from PubChem (CID 59438124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).