1,4-dimethyl 2-(4-methylpiperazin-1-yl)butanedioate

• ChemBase编号: 121734
• 分子式: C11H20N2O4
• 平均质量: 244.2875
• 单一同位素质量: 244.14230713
• SMILES: N1(C(CC(=O)OC)C(=O)OC)CCN(CC1)C
• Canonical SMILES: COC(=O)C(N1CCN(CC1)C)CC(=O)OC
• InChI: InChI=1S/C11H20N2O4/c1-12-4-6-13(7-5-12)9(11(15)17-3)8-10(14)16-2/h9H,4-8H2,1-3H3
• InChIKey: BLNNPVDNQHUGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-(4-methylpiperazin-1-yl)butanedioate
• IUPAC传统名: 1,4-dimethyl 2-(4-methylpiperazin-1-yl)butanedioate
• 别名: dimethyl 2-(4-methylpiperazin-1-yl)succinate

登记号

• PubChem SID: 162216087
• PubChem CID: 4896716

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4664109
• LogD (pH = 7.4): -0.7555252
• Log P: -0.26598722
• 摩尔折射率: 62.1903 cm^3
• 极化性: 24.897724 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