(3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol

C16H21N3O2 — CID 110145920

IUPAC(3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol
SMILESC[C@]1(O)CN(Cc2ncc[nH]2)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-16(20)12-19(11-15-17-8-9-18-15)10-7-14(16)21-13-5-3-2-4-6-13/h2-6,8-9,14,20H,7,10-12H2,1H3,(H,17,18)/t14-,16-/m0/s1
InChIKeyHUFNLYBJQUOSTB-HOCLYGCPSA-N
MW287.36 g/mol
LogP1.81
Rot. Bonds4

About (3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol

(3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol (PubChem CID 110145920) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol
PubChem CID110145920
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol
SMILESC[C@]1(O)CN(Cc2ncc[nH]2)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-16(20)12-19(11-15-17-8-9-18-15)10-7-14(16)21-13-5-3-2-4-6-13/h2-6,8-9,14,20H,7,10-12H2,1H3,(H,17,18)/t14-,16-/m0/s1
InChIKeyHUFNLYBJQUOSTB-HOCLYGCPSA-N
XLogP1.81
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(3-fluoro-2-pyridinyl)methyl]-3-methyl-4-phenoxypiperidin-3-ol
CID 110145963
1-[(3R,4R)-3-hydroxy-1-(1H-imidazol-2-ylmethyl)-3-methylpiperidin-4-yl]pyrimidine-2,4-dione
CID 110146331
3-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
CID 130679869
N-(2-ethylphenyl)-2-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]acetamide
CID 110162273
4-(2-chlorophenoxy)-1-(1H-imidazol-2-ylmethyl)piperidine
CID 56902522
2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 56893108
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperidin-3-ol
CID 110145947
(3R,4S)-1-benzyl-3-methylpiperidine-3,4-diol
CID 69332909
2-[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl]pyridine
CID 95816983
2-[[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-imidazole
CID 50953533
3-[(4-fluorophenoxy)methyl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-ol
CID 132648969
[(3R)-3-(cyclopropylmethyl)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanol
CID 97134124

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol?
The IUPAC name of (3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol (CID 110145920) is (3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol?
The canonical SMILES for (3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol is C[C@]1(O)CN(Cc2ncc[nH]2)CC[C@@H]1Oc1ccccc1.
What is the InChIKey of (3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol?
The InChIKey is HUFNLYBJQUOSTB-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(20)12-19(11-15-17-8-9-18-15)10-7-14(16)21-13-5-3-2-4-6-13/h2-6,8-9,14,20H,7,10-12H2,1H3,(H,17,18)/t14-,16-/m0/s1.
What are the key properties of (3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol?
(3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol has a molecular weight of 287.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1H-imidazol-2-ylmethyl)-3-methyl-4-phenoxypiperidin-3-ol is sourced from PubChem (CID 110145920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).