4-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 406529
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: C1(C(C1)(C)C)(C(=O)N1CC(=O)N(CC1)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C22H23FN2O2/c1-21(2)15-22(21,17-10-6-7-11-18(17)23)20(27)24-12-13-25(19(26)14-24)16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3
• InChIKey: VAAHXHIXRJUMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1-phenylpiperazin-2-one
• 别名: 4-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30184
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2212727
• LogD (pH = 7.4): 3.2212727
• Log P: 3.2212727
• 摩尔折射率: 101.0034 cm^3
• 极化性: 38.938663 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: 3.58
• LOG S: -4.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3