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

• ChemBase编号: 395252
• 分子式: C24H28F3N3O4
• 平均质量: 479.4920296
• 单一同位素质量: 479.20319105
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c(OC(F)(F)F)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccccc2OC(F)(F)F)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H28F3N3O4/c1-16(2)13-29-14-18(21(31)19(15-29)23(33)30-10-6-3-7-11-30)22(32)28-12-17-8-4-5-9-20(17)34-24(25,26)27/h4-5,8-9,14-16H,3,6-7,10-13H2,1-2H3,(H,28,32)
• InChIKey: KNAWAFLSVGZXPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.138682
• LogD (pH = 7.4): 4.1386824
• Log P: 4.138683
• 摩尔折射率: 116.9633 cm^3
• 极化性: 45.141926 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.89
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6