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

• ChemBase编号: 694650
• 分子式: C24H28F3N3O3
• 平均质量: 463.4926296
• 单一同位素质量: 463.20827643
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cccc(c2)C(F)(F)F)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H28F3N3O3/c1-16(2)13-29-14-19(21(31)20(15-29)23(33)30-9-4-3-5-10-30)22(32)28-12-17-7-6-8-18(11-17)24(25,26)27/h6-8,11,14-16H,3-5,9-10,12-13H2,1-2H3,(H,28,32)
• InChIKey: FCDYTYJJWZBFND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.796763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.585419
• LogD (pH = 7.4): 3.5854194
• Log P: 3.5854197
• 摩尔折射率: 119.8667 cm^3
• 极化性: 44.39083 Å^3
• 极化表面积: 69.72 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: 2.52
• LOG S: -6.99
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5