2-(piperazin-1-yl)-N-(prop-2-yn-1-yl)propanamide dihydrochloride

• ChemBase编号: 269837
• 分子式: C10H19Cl2N3O
• 平均质量: 268.18336
• 单一同位素质量: 267.0905176
• SMILES: N1(C(C(=O)NCC#C)C)CCNCC1.Cl.Cl
• Canonical SMILES: CC(C(=O)NCC#C)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H17N3O.2ClH/c1-3-4-12-10(14)9(2)13-7-5-11-6-8-13;;/h1,9,11H,4-8H2,2H3,(H,12,14);2*1H
• InChIKey: BOLQZLNNQYMJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)-N-(prop-2-yn-1-yl)propanamide dihydrochloride
• IUPAC传统名: 2-(piperazin-1-yl)-N-(prop-2-yn-1-yl)propanamide dihydrochloride
• 别名: 2-(piperazin-1-yl)-N-(prop-2-yn-1-yl)propanamide dihydrochloride

登记号

• MDL号: MFCD17167158
• PubChem SID: 164325747
• PubChem CID: 50988308

理论计算性质

• 摩尔折射率: 55.6211 cm^3
• 极化性: 21.583965 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.2538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6880774
• LogD (pH = 7.4): -2.1846013
• Log P: -0.65419483

分子性质

理化性质

• 熔点: 124 - 126°C
• 疏水性(logP): -0.059

产品相关信息

• 纯度: 95%