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

• ChemBase编号: 672691
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: C1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C25H30FN3O/c26-21-8-10-22(11-9-21)27-15-17-28(18-16-27)23-7-4-14-29(19-23)24(30)25(12-13-25)20-5-2-1-3-6-20/h1-3,5-6,8-11,23H,4,7,12-19H2
• InChIKey: QLTQGKYFGPZRME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[(1-phenylcyclopropyl)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): 2.2574215
• LogD (pH = 7.4): 3.8960264
• Log P: 4.251829
• 摩尔折射率: 118.2498 cm^3
• 极化性: 45.19862 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: 4.89
• LOG S: -4.4
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4