N-methyl-2-(piperazin-1-yl)propanamide dihydrochloride

• ChemBase编号: 272227
• 分子式: C8H19Cl2N3O
• 平均质量: 244.16196
• 单一同位素质量: 243.0905176
• SMILES: N1(C(C(=O)NC)C)CCNCC1.Cl.Cl
• Canonical SMILES: CNC(=O)C(N1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C8H17N3O.2ClH/c1-7(8(12)9-2)11-5-3-10-4-6-11;;/h7,10H,3-6H2,1-2H3,(H,9,12);2*1H
• InChIKey: JEBYTERECIYTEZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18089532
• PubChem SID: 164328137
• PubChem CID: 50988371

理论计算性质

• Acid pKa: 16.05605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9276094
• LogD (pH = 7.4): -2.422601
• Log P: -0.8822779
• 摩尔折射率: 48.0409 cm^3
• 极化性: 18.999018 Å^3
• 极化表面积: 44.37 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: 236 - 238°C
• 疏水性(logP): -0.659

产品相关信息

• 纯度: 95%