[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

C18H20N2O3 — CID 110883123

IUPAC[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C18H20N2O3/c21-17(14-5-2-1-3-6-14)15-8-11-19(12-9-15)18(22)16-7-4-10-20(23)13-16/h1-7,10,13,15,17,21H,8-9,11-12H2
InChIKeyWPMVKIXVDWZRCM-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.91
Rot. Bonds3

About [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (PubChem CID 110883123) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.

Molecular Properties

Compound Name[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
PubChem CID110883123
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESO=C(c1ccc[n+]([O-])c1)N1CCC(C(O)c2ccccc2)CC1
InChIInChI=1S/C18H20N2O3/c21-17(14-5-2-1-3-6-14)15-8-11-19(12-9-15)18(22)16-7-4-10-20(23)13-16/h1-7,10,13,15,17,21H,8-9,11-12H2
InChIKeyWPMVKIXVDWZRCM-UHFFFAOYSA-N
XLogP1.91
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 136577275
N-[4-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]acetamide
CID 134023910
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 111459545
(3,5-dimethoxy-4-methylphenyl)-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 46445696
(3-amino-4-methylphenyl)-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 110909517
(5-ethylfuran-2-yl)-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 38482077
[4-fluoro-3-(trifluoromethyl)phenyl]-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 95193737
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46511091
N-methyl-N-[1-[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-4-yl]-2-phenylethyl]thiophene-2-carboxamide
CID 45232652
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 55539295
N-[1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 55590117
(5-chlorothiophen-2-yl)-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31058355

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The IUPAC name of [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (CID 110883123) is [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.
What is the SMILES notation for [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The canonical SMILES for [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is O=C(c1ccc[n+]([O-])c1)N1CCC(C(O)c2ccccc2)CC1.
What is the InChIKey of [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The InChIKey is WPMVKIXVDWZRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17(14-5-2-1-3-6-14)15-8-11-19(12-9-15)18(22)16-7-4-10-20(23)13-16/h1-7,10,13,15,17,21H,8-9,11-12H2.
What are the key properties of [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone has a molecular weight of 312.37 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 110883123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).