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

• ChemBase编号: 172263
• 分子式: C22H23F2NO2
• 平均质量: 371.4203264
• 单一同位素质量: 371.16968542
• SMILES: C(=O)(CCCN1CCC(CC1)C(=O)c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2
• InChIKey: WCIBOXFOUGQLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-fluoro(^2H₄)phenyl]-4-[4-(4-fluorobenzoyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 1-[4-fluoro(^2H₄)phenyl]-4-[4-(4-fluorobenzoyl)piperidin-1-yl]butan-1-one
• 别名: 4-[4-(4-Fluorobenzoyl)-1-piperidinyl]-1-(4-fluorophenyl-d4)-1-butanone; Lenperone-d4

登记号

• PubChem SID: 164228173
• PubChem CID: 71749765

理论计算性质

• Acid pKa: 16.172602
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8555802
• LogD (pH = 7.4): 3.567822
• Log P: 4.060819
• 摩尔折射率: 101.976 cm^3
• 极化性: 38.587914 Å^3
• 极化表面积: 37.38 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 - L328802

Labelled Lenperone, a neuroleptic butyrophenone. Lenperone is an effective atypical antipsychotic drug used in the treatment of schizophrenia.

参考文献

• Zbinden, G. et al.: Arzneim.-Forsch., 30, 1709 (1980)
• Seeman, P. et al.: Nature, 261, 717 (1980)