N-[1-(pyridin-3-yl)propan-2-yl]-3-(trifluoromethyl)benzamide

• ChemBase编号: 838391
• 分子式: C16H15F3N2O
• 平均质量: 308.2983096
• 单一同位素质量: 308.11364777
• SMILES: C(c1cc(C(=O)NC(Cc2cnccc2)C)ccc1)(F)(F)F
• Canonical SMILES: CC(NC(=O)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C16H15F3N2O/c1-11(8-12-4-3-7-20-10-12)21-15(22)13-5-2-6-14(9-13)16(17,18)19/h2-7,9-11H,8H2,1H3,(H,21,22)
• InChIKey: DCCPODHJBMIXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-yl)propan-2-yl]-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(pyridin-3-yl)propan-2-yl]-3-(trifluoromethyl)benzamide
• 别名: N-(1-methyl-2-pyridin-3-ylethyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.685099
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0468993
• LogD (pH = 7.4): 3.1361477
• Log P: 3.1374476
• 摩尔折射率: 77.6363 cm^3
• 极化性: 28.432856 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.53
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5