(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol

C23H33N3O2 — CID 134702520

IUPAC(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@@]1(Cc2ccccc2)CN(Cc2cncn2C2CCCCC2)CC[C@@H]1O
InChIInChI=1S/C23H33N3O2/c27-17-23(13-19-7-3-1-4-8-19)16-25(12-11-22(23)28)15-21-14-24-18-26(21)20-9-5-2-6-10-20/h1,3-4,7-8,14,18,20,22,27-28H,2,5-6,9-13,15-17H2/t22-,23+/m0/s1
InChIKeyUJTIUPCAXJYSRW-XZOQPEGZSA-N
MW383.54 g/mol
LogP3.18
Rot. Bonds6

About (3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol

(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol (PubChem CID 134702520) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol
PubChem CID134702520
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol
SMILESOC[C@@]1(Cc2ccccc2)CN(Cc2cncn2C2CCCCC2)CC[C@@H]1O
InChIInChI=1S/C23H33N3O2/c27-17-23(13-19-7-3-1-4-8-19)16-25(12-11-22(23)28)15-21-14-24-18-26(21)20-9-5-2-6-10-20/h1,3-4,7-8,14,18,20,22,27-28H,2,5-6,9-13,15-17H2/t22-,23+/m0/s1
InChIKeyUJTIUPCAXJYSRW-XZOQPEGZSA-N
XLogP3.18
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol (CID 134702520) is (3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for (3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol is OC[C@@]1(Cc2ccccc2)CN(Cc2cncn2C2CCCCC2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
The InChIKey is UJTIUPCAXJYSRW-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H33N3O2/c27-17-23(13-19-7-3-1-4-8-19)16-25(12-11-22(23)28)15-21-14-24-18-26(21)20-9-5-2-6-10-20/h1,3-4,7-8,14,18,20,22,27-28H,2,5-6,9-13,15-17H2/t22-,23+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol?
(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol has a molecular weight of 383.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 134702520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).