4-[2-(2,6-difluorophenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 593405
• 分子式: C19H18F2N2O2
• 平均质量: 344.3552264
• 单一同位素质量: 344.13363427
• SMILES: N1(C(=O)CN(C(=O)Cc2c(F)cccc2F)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)Cc1c(F)cccc1F
• InChI: InChI=1S/C19H18F2N2O2/c1-13-5-2-3-8-17(13)23-10-9-22(12-19(23)25)18(24)11-14-15(20)6-4-7-16(14)21/h2-8H,9-12H2,1H3
• InChIKey: DSDSALKADIXBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,6-difluorophenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2,6-difluorophenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(2,6-difluorophenyl)acetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300913
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6550553
• LogD (pH = 7.4): 2.6550553
• Log P: 2.6550553
• 摩尔折射率: 89.964 cm^3
• 极化性: 33.788754 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3