2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine hydrate dihydrochloride

• ChemBase编号: 310250
• 分子式: C11H23Cl2N3O
• 平均质量: 284.22582
• 单一同位素质量: 283.12181773
• SMILES: n1(c(ncc1)C)CCC1NCCCC1.Cl.Cl.O
• Canonical SMILES: Cc1nccn1CCC1CCCCN1.O.Cl.Cl
• InChI: InChI=1S/C11H19N3.2ClH.H2O/c1-10-12-7-9-14(10)8-5-11-4-2-3-6-13-11;;;/h7,9,11,13H,2-6,8H2,1H3;2*1H;1H2
• InChIKey: JQBIRXFMRCUDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine hydrate dihydrochloride
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]piperidine hydrate dihydrochloride
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine dihydrochloride hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.4387398
• LogD (pH = 7.4): -2.2566912
• Log P: 0.8072061
• 摩尔折射率: 57.7522 cm^3
• 极化性: 22.516264 Å^3
• 极化表面积: 29.85 Å^2