4-{4-[4-(4-chlorophenyl)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 165528
• 分子式: C27H27ClFNO2
• 平均质量: 451.9601832
• 单一同位素质量: 451.17143501
• SMILES: c1c(ccc(c1)C(=O)CCCN1CCC(CC1)(c1ccc(cc1)c1ccc(cc1)Cl)O)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H27ClFNO2/c28-24-11-5-21(6-12-24)20-3-9-23(10-4-20)27(32)15-18-30(19-16-27)17-1-2-26(31)22-7-13-25(29)14-8-22/h3-14,32H,1-2,15-19H2
• InChIKey: BNPKCZBGVRJBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(4-chlorophenyl)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-{4-[4-(4-chlorophenyl)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one
• 别名: 4-[4-(4’-Chlorobiphenyl-4-yl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one; 4-Dechloro-4-(4-chlorophenyl) Haloperidol

登记号

• PubChem SID: 162259661
• PubChem CID: 71315249

理论计算性质

• Acid pKa: 13.983262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7580197
• LogD (pH = 7.4): 4.529478
• Log P: 5.308339
• 摩尔折射率: 127.7281 cm^3
• 极化性: 50.417187 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D226475

4-Dechloro-4-(4-chlorophenyl) Haloperidol is an impurity of the antipsychotic agent Haloperidol (H103700). Haloperidol impurity E.