1-(1-benzoylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 702266
• 分子式: C23H26F3N3O
• 平均质量: 417.4672496
• 单一同位素质量: 417.20279713
• SMILES: N1(C(=O)c2ccccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccccc1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O/c24-23(25,26)19-8-4-9-20(16-19)27-12-14-28(15-13-27)21-10-5-11-29(17-21)22(30)18-6-2-1-3-7-18/h1-4,6-9,16,21H,5,10-15,17H2
• InChIKey: KDYZICINLLUPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzoylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-benzoylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(1-benzoyl-3-piperidinyl)-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3697486
• LogD (pH = 7.4): 4.0114155
• Log P: 4.371536
• 摩尔折射率: 112.6824 cm^3
• 极化性: 41.508953 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.7
• LOG S: -5.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3