2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 827963
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(C(=O)N)cccn1)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c21-18(25)17-8-4-12-22-19(17)23-13-5-10-20(14-23,15-24)11-9-16-6-2-1-3-7-16/h1-4,6-8,12,24H,5,9-11,13-15H2,(H2,21,25)
• InChIKey: FDEBZUZOGWWUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4961061
• LogD (pH = 7.4): 2.6419787
• Log P: 2.6442251
• Molar Refractivity: 99.805 cm^3
• Polarizability: 37.543846 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.61
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 6