ethyl 4-[1-oxo-1-(thiophen-2-yl)propan-2-yl]piperazine-1-carboxylate

• ChemBase编号: 42894
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: C(=O)(c1sccc1)C(N1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(C(=O)c1cccs1)C
• InChI: InChI=1S/C14H20N2O3S/c1-3-19-14(18)16-8-6-15(7-9-16)11(2)13(17)12-5-4-10-20-12/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: ZZSWKOJDJUODCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-oxo-1-(thiophen-2-yl)propan-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-oxo-1-(thiophen-2-yl)propan-2-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-methyl-2-oxo-2-(2-thienyl)ethyl]tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-[1-methyl-2-oxo-2-(2-thienyl)ethyl]-tetrahydro-1(2H)-pyrazinecarboxylate

登记号

• MDL号: MFCD09972217
• PubChem SID: 162047657
• PubChem CID: 43811183

理论计算性质

• Acid pKa: 16.265905
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8881178
• LogD (pH = 7.4): 1.9532535
• Log P: 1.9541504
• 摩尔折射率: 77.9671 cm^3
• 极化性: 30.206955 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: Oil

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%