tert-butyl 4-(3-methoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate

• ChemBase编号: 808988
• 分子式: C14H26N2O4
• 平均质量: 286.36724
• 单一同位素质量: 286.18925732
• SMILES: C(=O)(C(CN1CCN(CC1)C(=O)OC(C)(C)C)C)OC
• Canonical SMILES: COC(=O)C(CN1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H26N2O4/c1-11(12(17)19-5)10-15-6-8-16(9-7-15)13(18)20-14(2,3)4/h11H,6-10H2,1-5H3
• InChIKey: BDEAVZQFIXHXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(3-methoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(3-methoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
• 别名: 2-METHYL-3-(4-BOC-PIPERAZIN-1-YL)-PROPIONIC ACID METHYL ESTER

登记号

• CAS号: 886366-38-7

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13814011
• LogD (pH = 7.4): 1.2044368
• Log P: 1.3413105
• 摩尔折射率: 75.8662 cm^3
• 极化性: 30.017082 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%