3-(pyrrolidin-1-ylmethyl)piperidine hydrate dihydrochloride

• ChemBase编号: 310246
• 分子式: C10H24Cl2N2O
• 平均质量: 259.21636
• 单一同位素质量: 258.12656876
• SMILES: N1(CC2CNCCC2)CCCC1.Cl.Cl.O
• Canonical SMILES: C1CCC(CN1)CN1CCCC1.O.Cl.Cl
• InChI: InChI=1S/C10H20N2.2ClH.H2O/c1-2-7-12(6-1)9-10-4-3-5-11-8-10;;;/h10-11H,1-9H2;2*1H;1H2
• InChIKey: MACZWWOTJWCWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-1-ylmethyl)piperidine hydrate dihydrochloride
• IUPAC传统名: 3-(pyrrolidin-1-ylmethyl)piperidine hydrate dihydrochloride
• 别名: 3-(1-pyrrolidinylmethyl)piperidine dihydrochloride hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -5.518945
• LogD (pH = 7.4): -3.5383081
• Log P: 0.7418826
• 摩尔折射率: 52.4047 cm^3
• 极化性: 20.7646 Å^3
• 极化表面积: 15.27 Å^2