2-(4-phenylpiperidin-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 627809
• 分子式: C21H23F3N2O
• 平均质量: 376.4153296
• 单一同位素质量: 376.17624803
• SMILES: C(c1cc(CNC(=O)CN2CCC(CC2)c2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O/c22-21(23,24)19-8-4-5-16(13-19)14-25-20(27)15-26-11-9-18(10-12-26)17-6-2-1-3-7-17/h1-8,13,18H,9-12,14-15H2,(H,25,27)
• InChIKey: OQVZWILNZOCVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperidin-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-phenylpiperidin-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(4-phenyl-1-piperidinyl)-N-[3-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.962314
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8553787
• LogD (pH = 7.4): 3.5354855
• Log P: 3.958397
• 摩尔折射率: 100.1635 cm^3
• 极化性: 37.534676 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.27
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6