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

• ChemBase编号: 794860
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)CN(C(=O)Cc2c(cc(cc2)F)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C20H21FN2O2/c1-14-3-7-18(8-4-14)23-10-9-22(13-20(23)25)19(24)12-16-5-6-17(21)11-15(16)2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: FLJHWUITCDMWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluoro-2-methylphenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(4-fluoro-2-methylphenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(4-fluoro-2-methylphenyl)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): 3.0257747
• LogD (pH = 7.4): 3.0257747
• Log P: 3.0257747
• 摩尔折射率: 94.7888 cm^3
• 极化性: 35.83484 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: 3.19
• LOG S: -4.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3