1-(oxan-4-yl)piperazine hydrate dihydrochloride

• ChemBase编号: 310280
• 分子式: C9H22Cl2N2O2
• 平均质量: 261.18918
• 单一同位素质量: 260.10583331
• SMILES: N1(C2CCOCC2)CCNCC1.Cl.Cl.O
• Canonical SMILES: N1CCN(CC1)C1CCOCC1.O.Cl.Cl
• InChI: InChI=1S/C9H18N2O.2ClH.H2O/c1-7-12-8-2-9(1)11-5-3-10-4-6-11;;;/h9-10H,1-8H2;2*1H;1H2
• InChIKey: SHUKSGJZEFIQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)piperazine hydrate dihydrochloride
• IUPAC传统名: 1-(oxan-4-yl)piperazine hydrate dihydrochloride
• 别名: 1-(tetrahydro-2H-pyran-4-yl)piperazine dihydrochloride hydrate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.965951
• LogD (pH = 7.4): -2.7107954
• Log P: -0.3845728
• 摩尔折射率: 49.219 cm^3
• 极化性: 19.593437 Å^3
• 极化表面积: 24.5 Å^2