N-[1-(2-phenylethyl)piperidin-3-yl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 317147
• 分子式: C21H23F3N2O
• 平均质量: 376.4153296
• 单一同位素质量: 376.17624803
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H23F3N2O/c22-21(23,24)19-11-5-4-10-18(19)20(27)25-17-9-6-13-26(15-17)14-12-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,25,27)
• InChIKey: FZGHPMPQRAWOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(trifluoromethyl)benzamide
• 别名: N-[1-(2-phenylethyl)-3-piperidinyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.25715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7602686
• LogD (pH = 7.4): 3.5341816
• Log P: 4.422754
• 摩尔折射率: 100.6047 cm^3
• 极化性: 37.330082 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: 3.83
• LOG S: -4.86
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5