4-[1-(2-fluorophenyl)cyclopropanecarbonyl]-1-methylpiperazin-2-one

• ChemBase编号: 740797
• 分子式: C15H17FN2O2
• 平均质量: 276.3060832
• 单一同位素质量: 276.12740601
• SMILES: C1(C(=O)N2CC(=O)N(CC2)C)(CC1)c1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1C)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C15H17FN2O2/c1-17-8-9-18(10-13(17)19)14(20)15(6-7-15)11-4-2-3-5-12(11)16/h2-5H,6-10H2,1H3
• InChIKey: HSVJQNBJPSWEAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.496992
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9762481
• LogD (pH = 7.4): 0.97624815
• Log P: 0.97624815
• 摩尔折射率: 72.2021 cm^3
• 极化性: 27.564873 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -0.84
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2