4-(pyridin-3-yl)piperidin-4-ol hydrate dihydrochloride

• ChemBase编号: 310241
• 分子式: C10H18Cl2N2O2
• 平均质量: 269.16812
• 单一同位素质量: 268.07453319
• SMILES: C1(c2cnccc2)(CCNCC1)O.Cl.Cl.O
• Canonical SMILES: OC1(CCNCC1)c1cccnc1.O.Cl.Cl
• InChI: InChI=1S/C10H14N2O.2ClH.H2O/c13-10(3-6-11-7-4-10)9-2-1-5-12-8-9;;;/h1-2,5,8,11,13H,3-4,6-7H2;2*1H;1H2
• InChIKey: RXIRVVFHDUOBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)piperidin-4-ol hydrate dihydrochloride
• IUPAC传统名: 4-(pyridin-3-yl)piperidin-4-ol hydrate dihydrochloride
• 别名: 4-(3-pyridinyl)-4-piperidinol dihydrochloride hydrate

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.636423
• LogD (pH = 7.4): -2.3754287
• Log P: -0.44424948
• 摩尔折射率: 50.763 cm^3
• 极化性: 20.046305 Å^3
• 极化表面积: 45.15 Å^2