1-(4-fluorophenyl)-4-[1-(4-methoxybenzoyl)piperidin-3-yl]piperazine

• ChemBase编号: 397510
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(C(=O)c2ccc(cc2)OC)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O2/c1-29-22-10-4-18(5-11-22)23(28)27-12-2-3-21(17-27)26-15-13-25(14-16-26)20-8-6-19(24)7-9-20/h4-11,21H,2-3,12-17H2,1H3
• InChIKey: PNMRBZNXRZZKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(4-methoxybenzoyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(4-methoxybenzoyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-[1-(4-methoxybenzoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5096366
• LogD (pH = 7.4): 3.137466
• Log P: 3.4787178
• 摩尔折射率: 113.3883 cm^3
• 极化性: 42.710274 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.2
• LOG S: -3.94
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3