1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 127438
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: Fc1ccc(cc1)C(=O)CCCN1CCN(c2ccccc2OC)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3
• InChIKey: IRYFCWPNDIUQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
• IUPAC传统名: fluanisone; 1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
• 别名: 4-[4-(o-Methoxyphenyl)-1-piperazinyl]-p-fluorobutyrophenone; Fluanison; 4'-Fluoro-4-[4-(o-methoxyphenyl)-1-piperazinyl]butyrophenone; R 2028; R 2167; Anti-Pica; p-Fluoro-γ-[4-(o-methoxyphenyl)-1-piperazinyl]butyrophenone; MD 2028; Haloanisone; Haloanison; γ-(4-o-Methoxyphenylpiperazino)-4-fluorobutyrophenone; NSC 170977; Sedalande; Fluanisone

登记号

• CAS号: 1480-19-9
• PubChem SID: 162221759
• PubChem CID: 15139
• ATC码: N05AD09
• CHEMBL: 58792
• Chemspider ID: 14410
• KEGG ID: D02621
• 美国药典/FDA物质标识码: 1D0W98U1I4
• 维基百科标题: Fluanisone

理论计算性质

• Acid pKa: 16.395237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9898493
• LogD (pH = 7.4): 3.4669898
• Log P: 3.6713362
• 摩尔折射率: 102.5724 cm^3
• 极化性: 38.812706 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F406800

Fluanisone is a butyrophenone derivative with sedative properties. It is a typical antipsychotic and is used in the treatment of schizophrenia.

参考文献

• Raevskii, K.S.: Farmakol. Toksikol., 30, 710 (1967)
• Creese, I. et al.: Science, 192, 481 (1967)
• Peterson, J. et al.: Physiol. Behav., 60, 759 (1967)