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

• ChemBase编号: 837994
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC(CN(C)C)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC(CN(C)C)(C)C)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C23H38N4O3/c1-17(2)12-26-13-18(21(29)24-15-23(3,4)16-25(5)6)20(28)19(14-26)22(30)27-10-8-7-9-11-27/h13-14,17H,7-12,15-16H2,1-6H3,(H,24,29)
• InChIKey: IDWRAKDQOZPKHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.605387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93561953
• LogD (pH = 7.4): 0.7907815
• Log P: 2.0333774
• 摩尔折射率: 120.9242 cm^3
• 极化性: 46.3051 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.41
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6