4-(piperidin-3-yl)-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 735809
• 分子式: C14H17F3N2O
• 平均质量: 286.2927896
• 单一同位素质量: 286.12929783
• SMILES: C(CNC(=O)c1ccc(cc1)C1CNCCC1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O/c15-14(16,17)9-19-13(20)11-5-3-10(4-6-11)12-2-1-7-18-8-12/h3-6,12,18H,1-2,7-9H2,(H,19,20)
• InChIKey: YBZCERUTHWQWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 4-piperidin-3-yl-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.013208
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0326889
• LogD (pH = 7.4): -0.32110634
• Log P: 2.185677
• 摩尔折射率: 70.8272 cm^3
• 极化性: 26.039917 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 2.49
• LOG S: -3.42
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4