tert-butyl 4-[(N-hydroxycarbamimidoyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 117318
• 分子式: C11H22N4O3
• 平均质量: 258.31738
• 单一同位素质量: 258.16919058
• SMILES: C(=O)(N1CCN(CC(=N)NO)CC1)OC(C)(C)C
• Canonical SMILES: ONC(=N)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N4O3/c1-11(2,3)18-10(16)15-6-4-14(5-7-15)8-9(12)13-17/h17H,4-8H2,1-3H3,(H2,12,13)
• InChIKey: AZGHKGYRVVEWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(N-hydroxycarbamimidoyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(N-hydroxycarbamimidoyl)methyl]piperazine-1-carboxylate
• 别名: tert-Butyl 4-[2-(hydroxyamino)-2-iminoethyl]piperazine-1-carboxylate

登记号

• MDL号: MFCD11007751
• PubChem SID: 162101972
• PubChem CID: 44116819

理论计算性质

• Acid pKa: 14.917737
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7096697
• LogD (pH = 7.4): -0.40033466
• Log P: -0.26004535
• 摩尔折射率: 88.4969 cm^3
• 极化性: 26.236338 Å^3
• 极化表面积: 88.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.116

产品相关信息

• 纯度: 95+%