4-{4-[4-chloro(2H4)phenyl]-4-hydroxypiperidin-1-yl}-1-(2-fluorophenyl)butan-1-one

• ChemBase编号: 165563
• 分子式: C21H23ClFNO2
• 平均质量: 375.8642232
• 单一同位素质量: 375.14013488
• SMILES: c1ccc(c(c1)C(=O)CCCN1CCC(CC1)(c1ccc(cc1)Cl)O)F
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccccc1F
• InChI: InChI=1S/C21H23ClFNO2/c22-17-9-7-16(8-10-17)21(26)11-14-24(15-12-21)13-3-6-20(25)18-4-1-2-5-19(18)23/h1-2,4-5,7-10,26H,3,6,11-15H2
• InChIKey: URVMQMKGIVIILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-chloro(^2H₄)phenyl]-4-hydroxypiperidin-1-yl}-1-(2-fluorophenyl)butan-1-one
• IUPAC传统名: 4-{4-[4-chloro(^2H₄)phenyl]-4-hydroxypiperidin-1-yl}-1-(2-fluorophenyl)butan-1-one
• 别名: 4-[4-(4-Chlorophenyl-d4)-4-hydroxy-1-piperidinyl]-1-(2-fluorophenyl)-1-butanone; 4-Defluoro-2-fluoro Haloperidol-d4

登记号

• PubChem SID: 162259696
• PubChem CID: 71315273

理论计算性质

• Acid pKa: 13.953303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2607176
• LogD (pH = 7.4): 3.0157745
• Log P: 3.6611137
• 摩尔折射率: 102.5919 cm^3
• 极化性: 39.49107 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D228782

Labelled analogue of 4-Defluoro-2-fluoro Haloperidol, a positional isomer and impurity of the antipsychotic agent Haloperidol (H103700).