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

• ChemBase编号: 823069
• 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)Cc2ccc(F)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H19FN2O2/c1-14-4-2-3-5-17(14)22-11-10-21(13-19(22)24)18(23)12-15-6-8-16(20)9-7-15/h2-9H,10-13H2,1H3
• InChIKey: UKMOQCLXKSTIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(4-fluorophenyl)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): 2.5123532
• LogD (pH = 7.4): 2.5123532
• Log P: 2.5123532
• 摩尔折射率: 89.7476 cm^3
• 极化性: 34.07387 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