6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide trihydrochloride

• ChemBase编号: 235287
• 分子式: C16H22Cl3N5
• 平均质量: 390.73838
• 单一同位素质量: 389.09407877
• SMILES: N1(c2ncc(C(=N)N)cc2)CCN(CC1)c1ccccc1.Cl.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc(nc1)N1CCN(CC1)c1ccccc1.Cl.Cl.Cl
• InChI: InChI=1S/C16H19N5.3ClH/c17-16(18)13-6-7-15(19-12-13)21-10-8-20(9-11-21)14-4-2-1-3-5-14;;;/h1-7,12H,8-11H2,(H3,17,18);3*1H
• InChIKey: URSINTNKQBZAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide trihydrochloride
• IUPAC传统名: 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide trihydrochloride
• 别名: 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide trihydrochloride

登记号

• MDL号: MFCD22056395
• PubChem SID: 164291197
• PubChem CID: 71755472

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3006794
• LogD (pH = 7.4): -0.2823232
• Log P: 2.1167831
• 摩尔折射率: 96.8643 cm^3
• 极化性: 31.635765 Å^3
• 极化表面积: 69.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.67

产品相关信息

• 纯度: 95%