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

• ChemBase编号: 433600
• 分子式: C24H26F3N3O4
• 平均质量: 477.4761496
• 单一同位素质量: 477.18754099
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccc(OC(F)(F)F)cc1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C24H26F3N3O4/c25-24(26,27)34-18-10-6-15(7-11-18)12-28-22(32)19-13-30(17-8-9-17)14-20(21(19)31)23(33)29-16-4-2-1-3-5-16/h6-7,10-11,13-14,16-17H,1-5,8-9,12H2,(H,28,32)(H,29,33)
• InChIKey: QFPXOSKIJUFFAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0851717
• LogD (pH = 7.4): 4.085172
• Log P: 4.0851727
• 摩尔折射率: 114.4058 cm^3
• 极化性: 44.437458 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.71
• LOG S: -7.86
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7