tert-butyl N-(3-methylpiperidin-4-yl)carbamate

• ChemBase编号: 273833
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: C(=O)(NC1C(CNCC1)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCNCC1C
• InChI: InChI=1S/C11H22N2O2/c1-8-7-12-6-5-9(8)13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)
• InChIKey: LHSNRJGZDUFKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(3-methylpiperidin-4-yl)carbamate
• IUPAC传统名: tert-butyl N-(3-methylpiperidin-4-yl)carbamate
• 别名: tert-butyl N-(3-methylpiperidin-4-yl)carbamate; (3-Methyl-piperidin-4-yl)-carbamic acid tert-butyl ester

登记号

• CAS号: 866538-96-7
• MDL号: MFCD09701320
• PubChem SID: 164329743
• PubChem CID: 22278845

理论计算性质

• Acid pKa: 15.249615
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.2360091
• LogD (pH = 7.4): -1.646864
• Log P: 0.9897203
• 摩尔折射率: 59.3646 cm^3
• 极化性: 23.692034 Å^3
• 极化表面积: 50.36 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: 104 - 106°C
• 疏水性(logP): 1.21

产品相关信息

• 纯度: 95%; 96%