1-cyclohexyl-N3-methyl-4-oxo-N5-[(3,4,5-trifluorophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 846714
• 分子式: C21H22F3N3O3
• 平均质量: 421.4128896
• 单一同位素质量: 421.16132624
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1cc(F)c(c(c1)F)F)C1CCCCC1
• InChI: InChI=1S/C21H22F3N3O3/c1-25-20(29)14-10-27(13-5-3-2-4-6-13)11-15(19(14)28)21(30)26-9-12-7-16(22)18(24)17(23)8-12/h7-8,10-11,13H,2-6,9H2,1H3,(H,25,29)(H,26,30)
• InChIKey: CAMYTNZKQYVVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-methyl-4-oxo-N5-[(3,4,5-trifluorophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-methyl-4-oxo-N5-[(3,4,5-trifluorophenyl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-methyl-4-oxo-N'-(3,4,5-trifluorobenzyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.2316885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.616602
• LogD (pH = 7.4): 2.6166015
• Log P: 2.6166022
• 摩尔折射率: 104.7735 cm^3
• 极化性: 38.836407 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -7.09
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5