1-(cyclohexylmethyl)-N3,N3-dimethyl-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 777146
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1c(C)cccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1ccccc1C)C
• InChI: InChI=1S/C24H31N3O3/c1-17-9-7-8-12-19(17)13-25-23(29)20-15-27(14-18-10-5-4-6-11-18)16-21(22(20)28)24(30)26(2)3/h7-9,12,15-16,18H,4-6,10-11,13-14H2,1-3H3,(H,25,29)
• InChIKey: YIQHMENNWJCAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3,N3-dimethyl-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3,N3-dimethyl-N5-[(2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-N'-(2-methylbenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.323796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2406063
• LogD (pH = 7.4): 3.2406065
• Log P: 3.2406065
• 摩尔折射率: 118.793 cm^3
• 极化性: 45.08228 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -6.01
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6