5,6-dimethyl-2-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 672664
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1cc(C)c([nH]c1=O)C)Nc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-13-12-17(18(25)21-14(13)2)19(26)22-16-8-10-24(11-9-16)20(27)23-15-6-4-3-5-7-15/h3-7,12,16H,8-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)
• InChIKey: FMFQZJYUCRFAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1H-pyridine-3-carboxamide
• 别名: N-[1-(anilinocarbonyl)piperidin-4-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.001851
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6276702
• LogD (pH = 7.4): 0.62757564
• Log P: 0.62767184
• 摩尔折射率: 105.7937 cm^3
• 极化性: 38.933952 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 0.6
• LOG S: -2.4
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3