4-[(tert-butoxy)carbonyl]-1-carbamoylpiperazine-2-carboxylic acid

• ChemBase编号: 286446
• 分子式: C11H19N3O5
• 平均质量: 273.28566
• 单一同位素质量: 273.13247072
• SMILES: N1(C(CN(C(=O)OC(C)(C)C)CC1)C(=O)O)C(=O)N
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19N3O5/c1-11(2,3)19-10(18)13-4-5-14(9(12)17)7(6-13)8(15)16/h7H,4-6H2,1-3H3,(H2,12,17)(H,15,16)
• InChIKey: IJCLGVSZIBNYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(tert-butoxy)carbonyl]-1-carbamoylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(tert-butoxycarbonyl)-1-carbamoylpiperazine-2-carboxylic acid
• 别名: 4-[(tert-butoxy)carbonyl]-1-carbamoylpiperazine-2-carboxylic acid

登记号

• MDL号: MFCD21602810
• PubChem SID: 180671977
• PubChem CID: 72109408

理论计算性质

• Acid pKa: 3.80023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1812513
• LogD (pH = 7.4): -3.7415545
• Log P: -0.47927743
• 摩尔折射率: 64.5164 cm^3
• 极化性: 25.236233 Å^3
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 158 - 160°C
• 疏水性(logP): 0.466

产品相关信息

• 纯度: 95%