3-(pyridin-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 681824
• 分子式: C16H15F3N2O
• 平均质量: 308.2983096
• 单一同位素质量: 308.11364777
• SMILES: C(c1c(CNC(=O)CCc2ccncc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1C(F)(F)F)CCc1ccncc1
• InChI: InChI=1S/C16H15F3N2O/c17-16(18,19)14-4-2-1-3-13(14)11-21-15(22)6-5-12-7-9-20-10-8-12/h1-4,7-10H,5-6,11H2,(H,21,22)
• InChIKey: PGAHZLSAPCWLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(pyridin-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-pyridin-4-yl-N-[2-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.681055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7403798
• LogD (pH = 7.4): 2.855204
• Log P: 2.8569453
• 摩尔折射率: 77.1149 cm^3
• 极化性: 28.632977 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.8
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6