4-[2-(3-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 718173
• 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)Cc2cc(F)ccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O2/c1-14-5-7-17(8-6-14)22-10-9-21(13-19(22)24)18(23)12-15-3-2-4-16(20)11-15/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: WPTYBADXVCYOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-fluorophenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(3-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: 34.072887 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