[6-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine dihydrochloride

• ChemBase编号: 263061
• 分子式: C11H20Cl2N4
• 平均质量: 279.2093
• 单一同位素质量: 278.10650202
• SMILES: N1(c2ncc(cc2)CN)CCN(CC1)C.Cl.Cl
• Canonical SMILES: NCc1ccc(nc1)N1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C11H18N4.2ClH/c1-14-4-6-15(7-5-14)11-3-2-10(8-12)9-13-11;;/h2-3,9H,4-8,12H2,1H3;2*1H
• InChIKey: MXRDHEMGSIKEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine dihydrochloride
• IUPAC传统名: [6-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine dihydrochloride
• 别名: [6-(4-methylpiperazin-1-yl)pyridin-3-yl]methanamine dihydrochloride

登记号

• MDL号: MFCD13195954
• PubChem SID: 164318971
• PubChem CID: 45792230

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5527887
• LogD (pH = 7.4): -1.802523
• Log P: 0.4309628
• 摩尔折射率: 63.1667 cm^3
• 极化性: 23.943327 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.163

产品相关信息

• 纯度: 95%