tert-butyl 4-(azidomethyl)-4-hydroxypiperidine-1-carboxylate

• ChemBase编号: 267229
• 分子式: C11H20N4O3
• 平均质量: 256.3015
• 单一同位素质量: 256.15354052
• SMILES: C(=O)(N1CCC(CC1)(CN=[N+]=[N-])O)OC(C)(C)C
• Canonical SMILES: [N-]=[N+]=NCC1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N4O3/c1-10(2,3)18-9(16)15-6-4-11(17,5-7-15)8-13-14-12/h17H,4-8H2,1-3H3
• InChIKey: BMXUWVRMSNQBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(azidomethyl)-4-hydroxypiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(azidomethyl)-4-hydroxypiperidine-1-carboxylate
• 别名: tert-butyl 4-(azidomethyl)-4-hydroxypiperidine-1-carboxylate

登记号

• MDL号: MFCD16040157
• PubChem SID: 164323139
• PubChem CID: 47002967

理论计算性质

• Acid pKa: 14.138756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34833968
• LogD (pH = 7.4): 0.3483396
• Log P: 0.46238533
• 摩尔折射率: 65.8872 cm^3
• 极化性: 25.142618 Å^3
• 极化表面积: 79.2 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): 1.973

产品相关信息

• 纯度: 95%