N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 732501
• 分子式: C19H20F3N3O3
• 平均质量: 395.3756096
• 单一同位素质量: 395.14567618
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCC(F)(F)F
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C19H20F3N3O3/c1-23-17(27)14-10-25(9-5-8-13-6-3-2-4-7-13)11-15(16(14)26)18(28)24-12-19(20,21)22/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: VRYDBPBUPKDWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide
• 别名: N-methyl-4-oxo-1-(3-phenylpropyl)-N'-(2,2,2-trifluoroethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.82508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0775335
• LogD (pH = 7.4): 2.0761092
• Log P: 2.0775518
• 摩尔折射率: 97.9162 cm^3
• 极化性: 35.943237 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -6.31
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7