4-[2-(4-ethylpiperazin-1-yl)ethoxy]benzaldehyde

• ChemBase编号: 312064
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(CCN(CC1)CC)CCOc1ccc(C=O)cc1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)C=O
• InChI: InChI=1S/C15H22N2O2/c1-2-16-7-9-17(10-8-16)11-12-19-15-5-3-14(13-18)4-6-15/h3-6,13H,2,7-12H2,1H3
• InChIKey: NKJUABQRXOGQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-ethylpiperazin-1-yl)ethoxy]benzaldehyde
• IUPAC传统名: 4-[2-(4-ethylpiperazin-1-yl)ethoxy]benzaldehyde
• 别名: 4-[2-(4-ethyl-1-piperazinyl)ethoxy]benzaldehyde

登记号

• MDL号: MFCD08691797

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0100367
• LogD (pH = 7.4): 0.75850284
• Log P: 1.750649
• 摩尔折射率: 77.923 cm^3
• 极化性: 29.956154 Å^3
• 极化表面积: 32.78 Å^2