4-{4-[4-(3-chlorophenyl)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 165527
• 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)c1cccc(c1)Cl)O)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)c1cccc(c1)Cl
• InChI: InChI=1S/C27H27ClFNO2/c28-24-4-1-3-22(19-24)20-6-10-23(11-7-20)27(32)14-17-30(18-15-27)16-2-5-26(31)21-8-12-25(29)13-9-21/h1,3-4,6-13,19,32H,2,5,14-18H2
• InChIKey: SXXQWGYBKBKWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(3-chlorophenyl)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-{4-[4-(3-chlorophenyl)phenyl]-4-hydroxypiperidin-1-yl}-1-(4-fluorophenyl)butan-1-one
• 别名: 4-[4-(3’-Chlorobiphenyl-4-yl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one; 4-Dechloro-4-(3-chlorophenyl) Haloperidol

登记号

• PubChem SID: 162259660
• PubChem CID: 71315248

理论计算性质

• Acid pKa: 13.98165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7599294
• LogD (pH = 7.4): 4.5312715
• Log P: 5.308339
• 摩尔折射率: 127.7281 cm^3
• 极化性: 50.419064 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 - D226470

4-Dechloro-4-(3-chlorophenyl) Haloperidol is an impurity of the antipsychotic agent Haloperidol (H103700). Haloperidol impurity F.