tert-butyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]piperidine-1-carboxylate

• ChemBase编号: 261063
• 分子式: C16H30N2O4
• 平均质量: 314.4204
• 单一同位素质量: 314.22055745
• SMILES: C(=O)(N1CCC(NC(C(=O)OC)C(C)C)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)C(C(C)C)NC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H30N2O4/c1-11(2)13(14(19)21-6)17-12-7-9-18(10-8-12)15(20)22-16(3,4)5/h11-13,17H,7-10H2,1-6H3
• InChIKey: ZAHCOLUHCNSWJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]piperidine-1-carboxylate
• 别名: tert-butyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]piperidine-1-carboxylate

登记号

• MDL号: MFCD12912786
• PubChem SID: 164316973
• PubChem CID: 45791700

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29909343
• LogD (pH = 7.4): 1.6659377
• Log P: 1.8142096
• 摩尔折射率: 84.1881 cm^3
• 极化性: 33.685757 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.375

产品相关信息

• 纯度: 95%