tert-butyl 3-[(N'-hydroxycarbamimidoyl)methyl]piperidine-1-carboxylate

• ChemBase编号: 270127
• 分子式: C12H23N3O3
• 平均质量: 257.32932
• 单一同位素质量: 257.17394161
• SMILES: C(=O)(N1CC(C/C(=N/O)/N)CCC1)OC(C)(C)C
• Canonical SMILES: O/N=C(/CC1CCCN(C1)C(=O)OC(C)(C)C)\N
• InChI: InChI=1S/C12H23N3O3/c1-12(2,3)18-11(16)15-6-4-5-9(8-15)7-10(13)14-17/h9,17H,4-8H2,1-3H3,(H2,13,14)
• InChIKey: JCKXVRWKUAWHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(N'-hydroxycarbamimidoyl)methyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[(N'-hydroxycarbamimidoyl)methyl]piperidine-1-carboxylate
• 别名: tert-butyl 3-[(N'-hydroxycarbamimidoyl)methyl]piperidine-1-carboxylate

登记号

• MDL号: MFCD17167214
• PubChem SID: 164326037
• PubChem CID: 50986437

理论计算性质

• Acid pKa: 11.487438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17452587
• LogD (pH = 7.4): 0.67710596
• Log P: 0.6896843
• 摩尔折射率: 68.3345 cm^3
• 极化性: 26.606464 Å^3
• 极化表面积: 88.15 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

• 疏水性(logP): 2.239

产品相关信息

• 纯度: 95%