4-[2-(2-chloro-4,5-difluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 511749
• 分子式: C19H17ClF2N2O2
• 平均质量: 378.8002864
• 单一同位素质量: 378.09466191
• SMILES: N1(C(=O)CN(C(=O)Cc2c(cc(c(c2)F)F)Cl)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C19H17ClF2N2O2/c1-12-2-4-14(5-3-12)24-7-6-23(11-19(24)26)18(25)9-13-8-16(21)17(22)10-15(13)20/h2-5,8,10H,6-7,9,11H2,1H3
• InChIKey: LIZPMRLRVOYYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chloro-4,5-difluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-chloro-4,5-difluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-chloro-4,5-difluorophenyl)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30565
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2591
• LogD (pH = 7.4): 3.2591
• Log P: 3.2591
• 摩尔折射率: 94.7688 cm^3
• 极化性: 35.720806 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: 2.8
• LOG S: -4.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3