3-(hydroxymethyl)-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 368467
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1cnc(cc1)C
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C13H19N3O2/c1-10-4-5-12(7-14-10)15-13(18)16-6-2-3-11(8-16)9-17/h4-5,7,11,17H,2-3,6,8-9H2,1H3,(H,15,18)
• InChIKey: DAQRIUABMRVDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(hydroxymethyl)-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide
• Synonyms: 3-(hydroxymethyl)-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.325195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.045736093
• LogD (pH = 7.4): 0.057174243
• Log P: 0.05867759
• Molar Refractivity: 70.2692 cm^3
• Polarizability: 26.32385 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.19
• LOG S: -2.49
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2