tert-butyl 2-(methylcarbamoyl)piperazine-1-carboxylate

• ChemBase编号: 62928
• 分子式: C11H21N3O3
• 平均质量: 243.30274
• 单一同位素质量: 243.15829155
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)NC)CNCC1
• Canonical SMILES: CNC(=O)C1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)14-6-5-13-7-8(14)9(15)12-4/h8,13H,5-7H2,1-4H3,(H,12,15)
• InChIKey: PRNNQLMMKGNVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(methylcarbamoyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 2-(methylcarbamoyl)piperazine-1-carboxylate
• 别名: 2-Methylcarbamoyl-piperazine-1-carboxylic acid tert-butyl ester

登记号

• MDL号: MFCD21606182
• PubChem SID: 162028667
• PubChem CID: 66509364

理论计算性质

• Acid pKa: 15.62409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9047912
• LogD (pH = 7.4): -0.5032988
• Log P: -0.3389407
• 摩尔折射率: 62.9927 cm^3
• 极化性: 24.94813 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false