2-[4-(piperidin-4-yl)piperazin-1-yl]ethan-1-ol hydrochloride

• ChemBase编号: 310328
• 分子式: C11H24ClN3O
• 平均质量: 249.78076
• 单一同位素质量: 249.16079008
• SMILES: N1(C2CCNCC2)CCN(CC1)CCO.Cl
• Canonical SMILES: OCCN1CCN(CC1)C1CCNCC1.Cl
• InChI: InChI=1S/C11H23N3O.ClH/c15-10-9-13-5-7-14(8-6-13)11-1-3-12-4-2-11;/h11-12,15H,1-10H2;1H
• InChIKey: YMPWFHVJJFRDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(piperidin-4-yl)piperazin-1-yl]ethan-1-ol hydrochloride
• IUPAC传统名: 2-[4-(piperidin-4-yl)piperazin-1-yl]ethanol hydrochloride
• 别名: 2-[4-(4-piperidinyl)-1-piperazinyl]ethanol hydrochloride

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.6066203
• LogD (pH = 7.4): -4.3231034
• Log P: -1.0090548
• 摩尔折射率: 62.4869 cm^3
• 极化性: 24.732004 Å^3
• 极化表面积: 38.74 Å^2