1-methyl-6-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 690149
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1ccc(=O)n(c1)C)Nc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c1-22-13-14(7-8-17(22)24)18(25)20-16-9-11-23(12-10-16)19(26)21-15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3,(H,20,25)(H,21,26)
• InChIKey: QYXAZPNZPLLIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[1-(anilinocarbonyl)piperidin-4-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.417986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25372353
• LogD (pH = 7.4): 0.2537243
• Log P: 0.25372472
• 摩尔折射率: 100.5142 cm^3
• 极化性: 37.097015 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.9
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 3