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

• ChemBase编号: 473749
• 分子式: C23H34FN3O
• 平均质量: 387.5339632
• 单一同位素质量: 387.26859094
• SMILES: N1(C(=O)C2(C)CCCCC2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C23H34FN3O/c1-23(11-3-2-4-12-23)22(28)27-13-5-6-21(18-27)26-16-14-25(15-17-26)20-9-7-19(24)8-10-20/h7-10,21H,2-6,11-18H2,1H3
• InChIKey: ZEXZVZUUIPTQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(1-methylcyclohexanecarbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(1-methylcyclohexyl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4727244
• LogD (pH = 7.4): 4.104827
• Log P: 4.451731
• 摩尔折射率: 111.9578 cm^3
• 极化性: 42.973717 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3