1-(cyclohexylmethyl)-N5-(1,2-diphenylethyl)-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 822163
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c1(c(=O)c(C(=O)NC(Cc2ccccc2)c2ccccc2)cn(c1)CC1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C30H35N3O3/c1-32(2)30(36)26-21-33(19-23-14-8-4-9-15-23)20-25(28(26)34)29(35)31-27(24-16-10-5-11-17-24)18-22-12-6-3-7-13-22/h3,5-7,10-13,16-17,20-21,23,27H,4,8-9,14-15,18-19H2,1-2H3,(H,31,35)
• InChIKey: WWGDSLWOUUWCHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.800086
• LogD (pH = 7.4): 4.8000865
• Log P: 4.8000865
• 摩尔折射率: 142.7896 cm^3
• 极化性: 54.757458 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -7.29
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 8