methyl 3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate hydrochloride

• ChemBase编号: 286434
• 分子式: C10H19ClN2O3
• 平均质量: 250.72246
• 单一同位素质量: 250.10842016
• SMILES: C1(C(=O)NCCN1CCC(=O)OC)(C)C.Cl
• Canonical SMILES: COC(=O)CCN1CCNC(=O)C1(C)C.Cl
• InChI: InChI=1S/C10H18N2O3.ClH/c1-10(2)9(14)11-5-7-12(10)6-4-8(13)15-3;/h4-7H2,1-3H3,(H,11,14);1H
• InChIKey: MVEDJGDZGFIWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate hydrochloride
• IUPAC传统名: methyl 3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate hydrochloride
• 别名: methyl 3-(2,2-dimethyl-3-oxopiperazin-1-yl)propanoate hydrochloride

登记号

• MDL号: MFCD22056481
• PubChem SID: 180671965
• PubChem CID: 72140415

理论计算性质

• Acid pKa: 14.189724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4817516
• LogD (pH = 7.4): -0.30929297
• Log P: -0.22421849
• 摩尔折射率: 55.5829 cm^3
• 极化性: 21.962282 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.216

产品相关信息

• 纯度: 95%