methyl 3-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-2-methylpropanoate

• ChemBase编号: 808966
• 分子式: C15H28N2O4
• 平均质量: 300.39382
• 单一同位素质量: 300.20490739
• SMILES: C(=O)(C(CN1CCCC(C1)NC(=O)OC(C)(C)C)C)OC
• Canonical SMILES: COC(=O)C(CN1CCCC(C1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H28N2O4/c1-11(13(18)20-5)9-17-8-6-7-12(10-17)16-14(19)21-15(2,3)4/h11-12H,6-10H2,1-5H3,(H,16,19)
• InChIKey: QDXPEJJDZLXRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-2-methylpropanoate
• IUPAC传统名: methyl 3-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-2-methylpropanoate
• 别名: 3-(3-TERT-BUTOXYCARBONYLAMINO-PIPERIDIN-1-YL)-2-METHYL-PROPIONIC ACID METHYL ESTER

登记号

• CAS号: 886364-54-1

理论计算性质

• Acid pKa: 14.747757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7780932
• LogD (pH = 7.4): 0.99220496
• Log P: 1.7547239
• 摩尔折射率: 80.1497 cm^3
• 极化性: 31.8508 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

产品相关信息

• 纯度: 98%