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

• ChemBase编号: 362441
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCC(NC(=O)c2cc(=O)[nH]c(c2)CC)CC1)Nc1ccccc1
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-15-12-14(13-18(25)21-15)19(26)22-17-8-10-24(11-9-17)20(27)23-16-6-4-3-5-7-16/h3-7,12-13,17H,2,8-11H2,1H3,(H,21,25)(H,22,26)(H,23,27)
• InChIKey: KWQCNAUVBFPXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.936618
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7546412
• LogD (pH = 7.4): 0.7545319
• Log P: 0.7546438
• 摩尔折射率: 105.9606 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4