3-[(4-ethylpiperazin-1-yl)methyl]benzene-1-carboximidamide trihydrochloride

• ChemBase编号: 264458
• 分子式: C14H25Cl3N4
• 平均质量: 355.7341
• 单一同位素质量: 354.11447986
• SMILES: C(=N)(c1cc(CN2CCN(CC2)CC)ccc1)N.Cl.Cl.Cl
• Canonical SMILES: CCN1CCN(CC1)Cc1cccc(c1)C(=N)N.Cl.Cl.Cl
• InChI: InChI=1S/C14H22N4.3ClH/c1-2-17-6-8-18(9-7-17)11-12-4-3-5-13(10-12)14(15)16;;;/h3-5,10H,2,6-9,11H2,1H3,(H3,15,16);3*1H
• InChIKey: PIUDAEVTJUPTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylpiperazin-1-yl)methyl]benzene-1-carboximidamide trihydrochloride
• IUPAC传统名: 3-[(4-ethylpiperazin-1-yl)methyl]benzenecarboximidamide trihydrochloride
• 别名: 3-[(4-ethylpiperazin-1-yl)methyl]benzene-1-carboximidamide trihydrochloride

登记号

• MDL号: MFCD13368223
• PubChem SID: 164320368
• PubChem CID: 47002209

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.182646
• LogD (pH = 7.4): -2.408736
• Log P: 1.0390385
• 摩尔折射率: 87.0719 cm^3
• 极化性: 29.251057 Å^3
• 极化表面积: 56.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 274 - 276°C
• 疏水性(logP): 1.482

产品相关信息

• 纯度: 95%