N,6-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 373495
• 分子式: C16H15F3N2O
• 平均质量: 308.2983096
• 单一同位素质量: 308.11364777
• SMILES: C(=O)(N(Cc1c(C(F)(F)F)cccc1)C)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H15F3N2O/c1-11-6-5-9-14(20-11)15(22)21(2)10-12-7-3-4-8-13(12)16(17,18)19/h3-9H,10H2,1-2H3
• InChIKey: BCJCOLLPCWVTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N,6-dimethyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyridine-2-carboxamide
• 别名: N,6-dimethyl-N-[2-(trifluoromethyl)benzyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1730204
• LogD (pH = 7.4): 3.173107
• Log P: 3.1731079
• 摩尔折射率: 77.5787 cm^3
• 极化性: 28.367174 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.46
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3