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

• ChemBase编号: 657321
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1c(Cl)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2ccccc2Cl)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H30ClN3O3/c1-17(2)14-27-15-19(23(30)26-11-10-18-8-4-5-9-21(18)25)22(29)20(16-27)24(31)28-12-6-3-7-13-28/h4-5,8-9,15-17H,3,6-7,10-14H2,1-2H3,(H,26,30)
• InChIKey: OKHUJQXAGPUOKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.799327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6002765
• LogD (pH = 7.4): 3.600277
• Log P: 3.600277
• 摩尔折射率: 123.4528 cm^3
• 极化性: 47.039696 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -6.44
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6