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

• ChemBase编号: 62929
• 分子式: C12H23N3O3
• 平均质量: 257.32932
• 单一同位素质量: 257.17394161
• SMILES: N1(C(C(=O)N(C)C)CNCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)OC(C)(C)C)N(C)C
• InChI: InChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)15-7-6-13-8-9(15)10(16)14(4)5/h9,13H,6-8H2,1-5H3
• InChIKey: UICYAEUMHPGMTE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18381443
• PubChem SID: 162028668
• PubChem CID: 45072789

理论计算性质

• Acid pKa: 16.83026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6807768
• LogD (pH = 7.4): -0.27951092
• Log P: -0.115264654
• 摩尔折射率: 67.8894 cm^3
• 极化性: 26.779377 Å^3
• 极化表面积: 61.88 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