N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase ID: 498960
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(C(=O)NCCN2CC(C(=O)N)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-15-19(18(9-10-23-15)16-6-3-2-4-7-16)21(27)24-11-13-25-12-5-8-17(14-25)20(22)26/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H2,22,26)(H,24,27)
• InChIKey: YJWLWUOJZDMCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-4-phenylpyridine-3-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-2-methyl-4-phenylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.727413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7266262
• LogD (pH = 7.4): 0.11577792
• Log P: 1.0492053
• Molar Refractivity: 105.6731 cm^3
• Polarizability: 41.72298 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.71
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6