1-cyclohexyl-N3,N5-dimethyl-4-oxo-N3-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 759803
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(CCc1ccccc1)C)C1CCCCC1
• InChI: InChI=1S/C23H29N3O3/c1-24-22(28)19-15-26(18-11-7-4-8-12-18)16-20(21(19)27)23(29)25(2)14-13-17-9-5-3-6-10-17/h3,5-6,9-10,15-16,18H,4,7-8,11-14H2,1-2H3,(H,24,28)
• InChIKey: CHXNRCDWYRKNBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7008333
• LogD (pH = 7.4): 2.7008336
• Log P: 2.7008336
• 摩尔折射率: 113.776 cm^3
• 极化性: 43.32038 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: 1.15
• LOG S: -5.83
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6