6-{[benzyl(methyl)amino]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 525587
• 分子式: C23H22F3N3O2
• 平均质量: 429.4348896
• 单一同位素质量: 429.16641162
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C23H22F3N3O2/c1-29(14-16-6-3-2-4-7-16)15-19-10-11-20(22(31)28-19)21(30)27-13-17-8-5-9-18(12-17)23(24,25)26/h2-12H,13-15H2,1H3,(H,27,30)(H,28,31)
• InChIKey: GJWXKUSCQCRGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[benzyl(methyl)amino]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[benzyl(methyl)amino]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-{[benzyl(methyl)amino]methyl}-2-oxo-N-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.170203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0809293
• LogD (pH = 7.4): 2.769114
• Log P: 3.2115424
• 摩尔折射率: 115.127 cm^3
• 极化性: 42.048134 Å^3
• 极化表面积: 61.44 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: 2.79
• LOG S: -5.86
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7