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

• ChemBase编号: 850877
• 分子式: C25H28F3N3O4
• 平均质量: 491.5027296
• 单一同位素质量: 491.20319105
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C25H28F3N3O4/c26-25(27,28)35-19-10-6-17(7-11-19)13-30-24(34)21-15-31(18-8-9-18)14-20(22(21)32)23(33)29-12-16-4-2-1-3-5-16/h6-7,10-11,14-16,18H,1-5,8-9,12-13H2,(H,29,33)(H,30,34)
• InChIKey: WUSBCDSZTWGFKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.493981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4001846
• LogD (pH = 7.4): 4.4001846
• Log P: 4.400185
• 摩尔折射率: 119.1366 cm^3
• 极化性: 46.25761 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 3.33
• LOG S: -8.03
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8