(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol

C24H33NO3 — CID 155497301

IUPAC(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol
SMILESOC[C@]1(Cc2ccccc2)CN(CCCCOCc2ccccc2)CC[C@H]1O
InChIInChI=1S/C24H33NO3/c26-20-24(17-21-9-3-1-4-10-21)19-25(15-13-23(24)27)14-7-8-16-28-18-22-11-5-2-6-12-22/h1-6,9-12,23,26-27H,7-8,13-20H2/t23-,24+/m1/s1
InChIKeyLUTXGPCRSYRWPY-RPWUZVMVSA-N
MW383.53 g/mol
LogP3.27
Rot. Bonds10

About (3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol

(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol (PubChem CID 155497301) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol
PubChem CID155497301
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol
SMILESOC[C@]1(Cc2ccccc2)CN(CCCCOCc2ccccc2)CC[C@H]1O
InChIInChI=1S/C24H33NO3/c26-20-24(17-21-9-3-1-4-10-21)19-25(15-13-23(24)27)14-7-8-16-28-18-22-11-5-2-6-12-22/h1-6,9-12,23,26-27H,7-8,13-20H2/t23-,24+/m1/s1
InChIKeyLUTXGPCRSYRWPY-RPWUZVMVSA-N
XLogP3.27
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134695436
(4R,5S)-7-(4-phenylmethoxybutyl)-7-azaspiro[4.5]decan-4-ol
CID 135098288
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
(3R,4S)-1-(1-benzothiophen-3-ylmethyl)-3-benzyl-3-(hydroxymethyl)piperidin-4-ol
CID 134696635
formic acid;(4R,5S)-7-(3-phenylmethoxypropyl)-7-azaspiro[4.5]decan-4-ol
CID 154918067
1-[3-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 155500037
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 134700571
(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134702520
(4-hydroxypiperidin-1-yl)-[(1S,5R)-3-(2-phenylmethoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
CID 56902222
(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 164698577
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
CID 134714638

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol?
The IUPAC name of (3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol (CID 155497301) is (3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol is OC[C@]1(Cc2ccccc2)CN(CCCCOCc2ccccc2)CC[C@H]1O.
What is the InChIKey of (3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol?
The InChIKey is LUTXGPCRSYRWPY-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H33NO3/c26-20-24(17-21-9-3-1-4-10-21)19-25(15-13-23(24)27)14-7-8-16-28-18-22-11-5-2-6-12-22/h1-6,9-12,23,26-27H,7-8,13-20H2/t23-,24+/m1/s1.
What are the key properties of (3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol?
(3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol has a molecular weight of 383.53 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-3-(hydroxymethyl)-1-(4-phenylmethoxybutyl)piperidin-4-ol is sourced from PubChem (CID 155497301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).