3-[2-(4-methylpiperazin-1-yl)ethyl]aniline trihydrochloride

• ChemBase编号: 246281
• 分子式: C13H24Cl3N3
• 平均质量: 328.70876
• 单一同位素质量: 327.10358082
• SMILES: N1(CCc2cc(N)ccc2)CCN(CC1)C.Cl.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)CCc1cccc(c1)N.Cl.Cl.Cl
• InChI: InChI=1S/C13H21N3.3ClH/c1-15-7-9-16(10-8-15)6-5-12-3-2-4-13(14)11-12;;;/h2-4,11H,5-10,14H2,1H3;3*1H
• InChIKey: JFWCQVCAHRJOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methylpiperazin-1-yl)ethyl]aniline trihydrochloride
• IUPAC传统名: 3-[2-(4-methylpiperazin-1-yl)ethyl]aniline trihydrochloride
• 别名: 3-[2-(4-methylpiperazin-1-yl)ethyl]aniline trihydrochloride

登记号

• PubChem SID: 164302191
• PubChem CID: 71757936

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8129594
• LogD (pH = 7.4): -0.0745808
• Log P: 1.2214974
• 摩尔折射率: 70.1062 cm^3
• 极化性: 26.637594 Å^3
• 极化表面积: 32.5 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): 0.108

产品相关信息

• 纯度: 95%