N-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 790475
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1ccc(cc1)OC)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H31N3O4/c1-17(2)14-26-15-20(23(29)25-13-18-7-9-19(31-3)10-8-18)22(28)21(16-26)24(30)27-11-5-4-6-12-27/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,25,29)
• InChIKey: DPOJNYDCXDYKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-isobutyl-N-(4-methoxybenzyl)-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.114795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5498993
• LogD (pH = 7.4): 2.5498998
• Log P: 2.5498998
• 摩尔折射率: 120.3562 cm^3
• 极化性: 45.842804 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.27
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5