1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[3-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 493584
• 分子式: C25H30F3N3O4
• 平均质量: 493.5186096
• 单一同位素质量: 493.21884112
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc(OC(F)(F)F)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)OC(F)(F)F)C1CCCC1)C)C
• InChI: InChI=1S/C25H30F3N3O4/c1-16(2)13-30(3)24(34)21-15-31(18-8-4-5-9-18)14-20(22(21)32)23(33)29-12-17-7-6-10-19(11-17)35-25(26,27)28/h6-7,10-11,14-16,18H,4-5,8-9,12-13H2,1-3H3,(H,29,33)
• InChIKey: LMLZSYOPMVSZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[3-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-{[3-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-isobutyl-N-methyl-4-oxo-N'-[3-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.744838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.643018
• LogD (pH = 7.4): 4.6430182
• Log P: 4.6430182
• 摩尔折射率: 121.2345 cm^3
• 极化性: 46.963352 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.95
• LOG S: -7.41
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7