N3-butyl-1-cyclohexyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 449561
• 分子式: C24H29F3N4O3
• 平均质量: 478.5072696
• 单一同位素质量: 478.21917547
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1cccnc1)C1CCCCC1
• InChI: InChI=1S/C24H29F3N4O3/c1-2-3-12-29-22(33)18-14-31(17-9-5-4-6-10-17)15-19(20(18)32)23(34)30-21(24(25,26)27)16-8-7-11-28-13-16/h7-8,11,13-15,17,21H,2-6,9-10,12H2,1H3,(H,29,33)(H,30,34)
• InChIKey: KARUFMBXXXPVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-butyl-1-cyclohexyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-1-cyclohexyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-butyl-1-cyclohexyl-4-oxo-N'-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.424279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2484815
• LogD (pH = 7.4): 3.3051205
• Log P: 3.3095863
• 摩尔折射率: 120.9613 cm^3
• 极化性: 45.386974 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -7.34
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6