3-methyl-1-[2-oxo-2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride

• ChemBase编号: 271172
• 分子式: C11H16ClN3O3
• 平均质量: 273.71604
• 单一同位素质量: 273.08801907
• SMILES: N1(C(=O)C(=CC1=O)C)CC(=O)N1CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)CN1C(=O)C=C(C1=O)C.Cl
• InChI: InChI=1S/C11H15N3O3.ClH/c1-8-6-9(15)14(11(8)17)7-10(16)13-4-2-12-3-5-13;/h6,12H,2-5,7H2,1H3;1H
• InChIKey: YZQWZAAELUTJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-oxo-2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride
• IUPAC传统名: 3-methyl-1-[2-oxo-2-(piperazin-1-yl)ethyl]pyrrole-2,5-dione hydrochloride
• 别名: 3-methyl-1-[2-oxo-2-(piperazin-1-yl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride

登记号

• MDL号: MFCD17977096
• PubChem SID: 164327082
• PubChem CID: 50988151

理论计算性质

• Acid pKa: 15.133367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.709046
• LogD (pH = 7.4): -1.9950035
• Log P: -1.4342119
• 摩尔折射率: 61.0608 cm^3
• 极化性: 23.37831 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 216 - 218°C
• 疏水性(logP): -0.047

产品相关信息

• 纯度: 95%