1-cyclohexyl-N3-(2,2-diphenylethyl)-N5-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 715499
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCC(c1ccccc1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C28H31N3O3/c1-29-27(33)24-18-31(22-15-9-4-10-16-22)19-25(26(24)32)28(34)30-17-23(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,18-19,22-23H,4,9-10,15-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: NXJGFFLVNJMEDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.975934
• LogD (pH = 7.4): 3.9759343
• Log P: 3.9759343
• 摩尔折射率: 133.4459 cm^3
• 极化性: 51.071682 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.89
• LOG S: -7.69
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7