N-[(4-methylphenyl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 500072
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C28H32N4O3/c1-20-6-8-22(9-7-20)17-30-27(34)24-18-31(14-12-23-5-3-4-13-29-23)19-25(26(24)33)28(35)32-15-10-21(2)11-16-32/h3-9,13,18-19,21H,10-12,14-17H2,1-2H3,(H,30,34)
• InChIKey: SBISPMLJDKRTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: N-(4-methylbenzyl)-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 136.3715 cm^3
• 极化性: 51.85946 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.976896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.056563
• LogD (pH = 7.4): 3.088569
• Log P: 3.0889938

Provided by Chembridge

• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -7.41