4-(1H-imidazol-1-ylmethyl)piperidine hydrate dihydrochloride

• ChemBase编号: 310251
• 分子式: C9H19Cl2N3O
• 平均质量: 256.17266
• 单一同位素质量: 255.0905176
• SMILES: n1cn(cc1)CC1CCNCC1.Cl.Cl.O
• Canonical SMILES: N1CCC(CC1)Cn1cncc1.O.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH.H2O/c1-3-10-4-2-9(1)7-12-6-5-11-8-12;;;/h5-6,8-10H,1-4,7H2;2*1H;1H2
• InChIKey: PYPILGLVKAZTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)piperidine hydrate dihydrochloride
• IUPAC传统名: 4-(imidazol-1-ylmethyl)piperidine hydrate dihydrochloride
• 别名: 4-(1H-imidazol-1-ylmethyl)piperidine dihydrochloride hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.5812907
• LogD (pH = 7.4): -2.6577072
• Log P: 0.1828108
• 摩尔折射率: 48.8839 cm^3
• 极化性: 18.907558 Å^3
• 极化表面积: 29.85 Å^2