4-[2-(2-chloro-6-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 365433
• 分子式: C19H18ClFN2O2
• 平均质量: 360.8098232
• 单一同位素质量: 360.10408373
• SMILES: N1(C(=O)CN(C(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H18ClFN2O2/c1-13-5-7-14(8-6-13)23-10-9-22(12-19(23)25)18(24)11-15-16(20)3-2-4-17(15)21/h2-8H,9-12H2,1H3
• InChIKey: CAVDCHGMWIBLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chloro-6-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-chloro-6-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-chloro-6-fluorophenyl)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): 3.1163979
• LogD (pH = 7.4): 3.1163979
• Log P: 3.1163979
• 摩尔折射率: 94.5524 cm^3
• 极化性: 35.98189 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: 2.88
• LOG S: -4.29
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3