1-(cyclohexylmethyl)-N5-[(4-methoxyphenyl)methyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 466435
• 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)CC1CCCCC1)C(=O)NCc1ccc(cc1)OC)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C
• InChI: InChI=1S/C24H31N3O4/c1-26(2)24(30)21-16-27(14-18-7-5-4-6-8-18)15-20(22(21)28)23(29)25-13-17-9-11-19(31-3)12-10-17/h9-12,15-16,18H,4-8,13-14H2,1-3H3,(H,25,29)
• InChIKey: WBQITUNJMUWQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N5-[(4-methoxyphenyl)methyl]-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N5-[(4-methoxyphenyl)methyl]-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N'-(4-methoxybenzyl)-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.114796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5695136
• LogD (pH = 7.4): 2.5695138
• Log P: 2.5695138
• 摩尔折射率: 120.215 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: -5.45
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6