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

• ChemBase编号: 391934
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O2/c1-15-2-8-18(9-3-15)24-13-12-23(14-19(24)25)20(26)21(10-11-21)16-4-6-17(22)7-5-16/h2-9H,10-14H2,1H3
• InChIKey: DOIAOLWNQCOIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304971
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1476278
• LogD (pH = 7.4): 3.147628
• Log P: 3.147628
• 摩尔折射率: 97.0209 cm^3
• 极化性: 37.024338 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: 3.0
• LOG S: -4.33
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3