1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one

• ChemBase编号: 165529
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: c1c(ccc(c1)C(=O)CCCN1CCC(CC1)(c1ccccc1)O)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H24FNO2/c22-19-10-8-17(9-11-19)20(24)7-4-14-23-15-12-21(25,13-16-23)18-5-2-1-3-6-18/h1-3,5-6,8-11,25H,4,7,12-16H2
• InChIKey: FEFFZKPQSVTBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
• 别名: 1-(4-Fluorophenyl)-4-(4-hydroxy-4-phenyl-1-piperidinyl)-1-butanone; 4'-Fluoro-4-(4-hydroxy-4-phenylpiperidino)butyrophenone; R 1838; Haloperidol impurity B; Dechloro Haloperidol

登记号

• CAS号: 3109-12-4
• PubChem SID: 162259662
• PubChem CID: 18367

理论计算性质

• Acid pKa: 13.997432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4714478
• LogD (pH = 7.4): 2.244621
• Log P: 3.057069
• 摩尔折射率: 97.7871 cm^3
• 极化性: 37.608135 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 - D226500

Haloperidol impurity B.

参考文献

• Janssen, P.A.J., et al.: J. Med. Pharm. Chem., 1, 281 (1959)
• Moerlein, S.M., et al.: J. Med. Chem., 28, 1319 (1959)