1-cyclohexyl-N-[(4-methoxyphenyl)methyl]-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 519918
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1ccc(cc1)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1
• InChI: InChI=1S/C25H31N3O4/c1-32-20-11-9-18(10-12-20)15-26-24(30)21-16-28(19-7-3-2-4-8-19)17-22(23(21)29)25(31)27-13-5-6-14-27/h9-12,16-17,19H,2-8,13-15H2,1H3,(H,26,30)
• InChIKey: BMMFDKRBSAVPAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(4-methoxyphenyl)methyl]-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(4-methoxyphenyl)methyl]-4-oxo-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-(4-methoxybenzyl)-4-oxo-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.078105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.660298
• LogD (pH = 7.4): 2.6602986
• Log P: 2.6602986
• 摩尔折射率: 123.0252 cm^3
• 极化性: 46.957394 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -6.1
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5