methyl 2-(3-methyl-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 307101
• 分子式: C8H14N2O3
• 平均质量: 186.20836
• 单一同位素质量: 186.10044232
• SMILES: N1(C(=O)C(NCC1)C)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCNC(C1=O)C
• InChI: InChI=1S/C8H14N2O3/c1-6-8(12)10(4-3-9-6)5-7(11)13-2/h6,9H,3-5H2,1-2H3
• InChIKey: CKQUHZRNWWMZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-methyl-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(3-methyl-2-oxopiperazin-1-yl)acetate
• 别名: methyl (3-methyl-2-oxopiperazin-1-yl)acetate

登记号

• MDL号: MFCD08691529

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7028058
• LogD (pH = 7.4): -1.2473043
• Log P: -1.0533689
• 摩尔折射率: 45.7722 cm^3
• 极化性: 18.306417 Å^3
• 极化表面积: 58.64 Å^2