3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzaldehyde

• ChemBase编号: 18752
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(CCN(CC1)C)CCOc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C15H22N2O3/c1-16-5-7-17(8-6-16)9-10-20-14-4-3-13(12-18)11-15(14)19-2/h3-4,11-12H,5-10H2,1-2H3
• InChIKey: LWWBHHPHFNSQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzaldehyde
• IUPAC传统名: 3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzaldehyde
• 别名: 3-Methoxy-4-[2-(4-methyl-piperazin-1-yl)-ethoxy]-benzaldehyde; 3-methoxy-4-(2-(4-methylpiperazin-1-yl)ethoxy)benzaldehyde

登记号

• MDL号: MFCD08146603
• PubChem SID: 160982059
• PubChem CID: 6504234

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2845109
• LogD (pH = 7.4): 0.48491374
• Log P: 1.2361697
• 摩尔折射率: 79.6376 cm^3
• 极化性: 30.631914 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false