4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde

• ChemBase编号: 312041
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(CCN(CC1)C)CCCOc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCCN1CCN(CC1)C
• InChI: InChI=1S/C15H22N2O2/c1-16-8-10-17(11-9-16)7-2-12-19-15-5-3-14(13-18)4-6-15/h3-6,13H,2,7-12H2,1H3
• InChIKey: DCQLGKNEZNUOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
• IUPAC传统名: 4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
• 别名: 4-[3-(4-methyl-1-piperazinyl)propoxy]benzaldehyde

登记号

• MDL号: MFCD08691793

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2635891
• LogD (pH = 7.4): 0.50856894
• Log P: 1.4538007
• 摩尔折射率: 78.0398 cm^3
• 极化性: 29.956211 Å^3
• 极化表面积: 32.78 Å^2