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

• ChemBase编号: 548201
• 分子式: C25H24F3N3O3
• 平均质量: 471.4715696
• 单一同位素质量: 471.1769763
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O3/c1-29-23(33)20-15-31(13-5-8-17-6-3-2-4-7-17)16-21(22(20)32)24(34)30-14-18-9-11-19(12-10-18)25(26,27)28/h2-4,6-7,9-12,15-16H,5,8,13-14H2,1H3,(H,29,33)(H,30,34)
• InChIKey: LZPGKVRNFGWMEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.660472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.724777
• LogD (pH = 7.4): 3.724777
• Log P: 3.7247772
• 摩尔折射率: 123.0524 cm^3
• 极化性: 45.39211 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -8.38
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8