1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-phenylpiperidin-4-ol

• ChemBase编号: 692919
• 分子式: C23H26FNO2
• 平均质量: 367.4564432
• 单一同位素质量: 367.1947573
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(CC1)(c1ccccc1)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C23H26FNO2/c1-21(2)16-23(21,18-8-10-19(24)11-9-18)20(26)25-14-12-22(27,13-15-25)17-6-4-3-5-7-17/h3-11,27H,12-16H2,1-2H3
• InChIKey: ZDSMSLURWNLRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-phenylpiperidin-4-ol
• 别名: 1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997464
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5827477
• LogD (pH = 7.4): 3.5827477
• Log P: 3.582748
• 摩尔折射率: 103.7211 cm^3
• 极化性: 40.190548 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 4.06
• LOG S: -5.35
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3