tert-butyl 4-[(methylcarbamoyl)methoxy]piperidine-1-carboxylate

• ChemBase编号: 297109
• 分子式: C13H24N2O4
• 平均质量: 272.34066
• 单一同位素质量: 272.17360726
• SMILES: CC(C)(C)OC(=O)N1CCC(CC1)OCC(=O)NC
• Canonical SMILES: CNC(=O)COC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-7-5-10(6-8-15)18-9-11(16)14-4/h10H,5-9H2,1-4H3,(H,14,16)
• InChIKey: SDDBNIDYPIAJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(methylcarbamoyl)methoxy]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(methylcarbamoyl)methoxy]piperidine-1-carboxylate
• 别名: 2-(1-Boc-4-哌啶氧基)-N-甲基乙酰胺; 4-(Methylcarbamoylmethoxy)piperidine-1-carboxylic acid tert-butyl ester; 2-(1-Boc-4-piperidinyloxy)-N-methylacetamide

登记号

• MDL号: MFCD17015029
• PubChem SID: 180682640
• PubChem CID: 73995144

理论计算性质

• Acid pKa: 15.077489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.053782556
• LogD (pH = 7.4): -0.053782564
• Log P: -0.053782556
• 摩尔折射率: 70.9675 cm^3
• 极化性: 27.810759 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 94-96°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 96%