ethyl 2-amino-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate

• ChemBase编号: 76621
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: s1c(c(c(c1N)C(=O)OCC)C)C(=O)N1CCCCC1
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)N1CCCCC1
• InChI: InChI=1S/C14H20N2O3S/c1-3-19-14(18)10-9(2)11(20-12(10)15)13(17)16-7-5-4-6-8-16/h3-8,15H2,1-2H3
• InChIKey: WXWBQJRIFVEWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
• 别名: Ethyl 2-amino-4-methyl-5-(piperidin-1-ylcarbonyl)thiophene-3-carboxylate

登记号

• MDL号: MFCD00717800
• PubChem SID: 162041525
• PubChem CID: 698635

理论计算性质

• Acid pKa: 16.529068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.895262
• LogD (pH = 7.4): 2.895262
• Log P: 2.895262
• 摩尔折射率: 79.6371 cm^3
• 极化性: 29.552818 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant