5-(4-methylpiperazin-1-yl)furan-2-carbaldehyde

• ChemBase编号: 310501
• 分子式: C10H14N2O2
• 平均质量: 194.23036
• 单一同位素质量: 194.1055277
• SMILES: c1(N2CCN(CC2)C)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)N1CCN(CC1)C
• InChI: InChI=1S/C10H14N2O2/c1-11-4-6-12(7-5-11)10-3-2-9(8-13)14-10/h2-3,8H,4-7H2,1H3
• InChIKey: BAGQYXPJHQGVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperazin-1-yl)furan-2-carbaldehyde
• IUPAC传统名: 5-(4-methylpiperazin-1-yl)furan-2-carbaldehyde
• 别名: 5-(4-methylpiperazin-1-yl)-2-furaldehyde

登记号

• MDL号: MFCD06254664

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21051368
• LogD (pH = 7.4): 0.743602
• Log P: 0.79044926
• 摩尔折射率: 54.7649 cm^3
• 极化性: 20.253937 Å^3
• 极化表面积: 36.69 Å^2