N-({6-[3-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 682626
• 分子式: C15H13F3N2O
• 平均质量: 294.2717296
• 单一同位素质量: 294.09799771
• SMILES: C(c1cc(c2ncc(CNC(=O)C)cc2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O/c1-10(21)19-8-11-5-6-14(20-9-11)12-3-2-4-13(7-12)15(16,17)18/h2-7,9H,8H2,1H3,(H,19,21)
• InChIKey: GUYVLAZGQVKAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[3-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[3-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[3-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 2.46
• LOG S: -3.45
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 72.5562 cm^3
• 极化性: 28.079103 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.575621
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5961127
• LogD (pH = 7.4): 2.6109202
• Log P: 2.6111126