methyl 2-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 774724
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: C1(C(=O)N2C(C(=O)NCC2)CC(=O)OC)(CC1)c1c(F)cccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C17H19FN2O4/c1-24-14(21)10-13-15(22)19-8-9-20(13)16(23)17(6-7-17)11-4-2-3-5-12(11)18/h2-5,13H,6-10H2,1H3,(H,19,22)
• InChIKey: HIQAPUULDWKXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl (1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-3-oxopiperazin-2-yl)acetate

理论计算性质

JChem

• Acid pKa: 13.2458315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8254184
• LogD (pH = 7.4): 0.8254179
• Log P: 0.8254184
• 摩尔折射率: 82.6038 cm^3
• 极化性: 32.088814 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.85
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5