2-[(piperidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 615252
• 分子式: C13H16F3N3O
• 平均质量: 287.2808496
• 单一同位素质量: 287.12454681
• SMILES: c1(c(c(ccc1NC(=O)CNC1CCNCC1)F)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)CNC1CCNCC1
• InChI: InChI=1S/C13H16F3N3O/c14-9-1-2-10(13(16)12(9)15)19-11(20)7-18-8-3-5-17-6-4-8/h1-2,8,17-18H,3-7H2,(H,19,20)
• InChIKey: UWQDFQXINYUOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(piperidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: 2-(piperidin-4-ylamino)-N-(2,3,4-trifluorophenyl)acetamide
• 别名: 2-(piperidin-4-ylamino)-N-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.479636
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.8064518
• LogD (pH = 7.4): -2.0155563
• Log P: 0.5924085
• 摩尔折射率: 69.8609 cm^3
• 极化性: 25.90948 Å^3
• 极化表面积: 53.16 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: 3
• 质子供体: 3
• Log P: 0.67
• LOG S: -1.87
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4