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

• ChemBase编号: 314771
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: N1(C(=O)CN(C(=O)Cc2c(F)cccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C19H19FN2O2/c1-14-6-8-16(9-7-14)22-11-10-21(13-19(22)24)18(23)12-15-4-2-3-5-17(15)20/h2-9H,10-13H2,1H3
• InChIKey: SHACIVCTNVAPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-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): 2.5123532
• LogD (pH = 7.4): 2.5123532
• Log P: 2.5123532
• 摩尔折射率: 89.7476 cm^3
• 极化性: 34.07278 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: 2.73
• LOG S: -3.91
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3