1-[4-fluoro(2H4)phenyl]-4-(4-methylpiperidin-1-yl)butan-1-one

• ChemBase编号: 172623
• 分子式: C16H22FNO
• 平均质量: 263.3503832
• 单一同位素质量: 263.16854255
• SMILES: C(=O)(CCCN1CCC(CC1)C)c1ccc(cc1)F
• Canonical SMILES: CC1CCN(CC1)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3
• InChIKey: DKMFBWQBDIGMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-fluoro(^2H₄)phenyl]-4-(4-methylpiperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[4-fluoro(^2H₄)phenyl]-4-(4-methylpiperidin-1-yl)butan-1-one
• 别名: 1-(4-Fluorophenyl-d4)-4-(4-methyl-1-piperidinyl)-1-butanone; Methylperone-d4; Flubuperone-d4; 4-Fluoro-γ-(4-methylpiperidino)butyrophenone-d4; 4'-Fluoro-4-(4-methylpiperidino)butyrophenone-d4; Buronil-d4; FG 5111-d4; γ-(4-Methylpiperidino)-p-fluorobutyrophenone-d4; Melperone-d4

登记号

• PubChem SID: 164228533
• PubChem CID: 71749942

理论计算性质

• Acid pKa: 16.39657
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.08229125
• LogD (pH = 7.4): 1.7207023
• Log P: 3.228153
• 摩尔折射率: 76.2512 cm^3
• 极化性: 29.268553 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M216802

Labelled Melperone, a neuroleptic butyrophenone. Melperone is also an antiarrhythmic agent. Melperone is an effective atypical antipsychotic drug used in the treatment of schizophrenia.

参考文献

• Petersen, E.N. et al.: Acta Pharmacol. Toxicol., 42, 388 (1978)
• Platou, E. et al.: Acta Pharmacol. Toxicol., 50, 108 (1978)
• Bjerkenstedt, L. et al.: Acta Psych. Scand. Supp., 352, 35 (1978)
• Meltzer, H.Y. et al.: Psych. Res., 105, 201 (1978)