N-ethyl-1-(2-methylpropyl)-4-oxo-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 510939
• 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)CC(C)C)C(=O)NCC)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H29F3N4O3/c1-4-28-22(33)19-14-29(13-16(2)3)15-20(21(19)32)23(34)31-10-8-30(9-11-31)18-7-5-6-17(12-18)24(25,26)27/h5-7,12,14-16H,4,8-11,13H2,1-3H3,(H,28,33)
• InChIKey: RCGQLKZFOQBDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-methylpropyl)-4-oxo-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(2-methylpropyl)-4-oxo-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyridine-3-carboxamide
• 别名: N-ethyl-1-isobutyl-4-oxo-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.337108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1051388
• LogD (pH = 7.4): 3.105622
• Log P: 3.1056283
• 摩尔折射率: 124.4093 cm^3
• 极化性: 45.56017 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.53
• LOG S: -6.7
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4