1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-N5-{[2-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 475597
• 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)CC1CCCCC1)C(=O)NCc1c(C(F)(F)F)cccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C24H28F3N3O3/c1-29(2)23(33)19-15-30(13-16-8-4-3-5-9-16)14-18(21(19)31)22(32)28-12-17-10-6-7-11-20(17)24(25,26)27/h6-7,10-11,14-16H,3-5,8-9,12-13H2,1-2H3,(H,28,32)
• InChIKey: GFHSENDWANKQKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.796176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6050334
• LogD (pH = 7.4): 3.6050334
• Log P: 3.6050336
• 摩尔折射率: 119.7255 cm^3
• 极化性: 44.39084 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: -6.63
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6