N-[1-(4-methylphenyl)ethyl]-2-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)acetamide

• ChemBase编号: 437379
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: C(c1ncc(cc1)CNCC(=O)NC(c1ccc(cc1)C)C)(F)(F)F
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-12-3-6-15(7-4-12)13(2)24-17(25)11-22-9-14-5-8-16(23-10-14)18(19,20)21/h3-8,10,13,22H,9,11H2,1-2H3,(H,24,25)
• InChIKey: PUMXHNXGPDSOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylphenyl)ethyl]-2-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)acetamide
• IUPAC传统名: N-[1-(4-methylphenyl)ethyl]-2-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)acetamide
• 别名: N-[1-(4-methylphenyl)ethyl]-2-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)acetamide

理论计算性质

Provided by Chembridge

• Log P: 2.84
• LOG S: -4.19
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 89.6269 cm^3
• 极化性: 33.73737 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.70687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93012893
• LogD (pH = 7.4): 2.6272924
• Log P: 3.1268072