2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde

• ChemBase编号: 312639
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: c1(c(c(cc(c1)C)C=O)C)CN1CCN(CC1)C
• Canonical SMILES: O=Cc1cc(C)cc(c1C)CN1CCN(CC1)C
• InChI: InChI=1S/C15H22N2O/c1-12-8-14(13(2)15(9-12)11-18)10-17-6-4-16(3)5-7-17/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: GSYJRHVPEFTAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
• IUPAC传统名: 2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
• 别名: 2,5-dimethyl-3-[(4-methyl-1-piperazinyl)methyl]benzaldehyde

登记号

• CAS号: 894370-32-2
• MDL号: MFCD07161854

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35339397
• LogD (pH = 7.4): 2.0484743
• Log P: 2.5011072
• 摩尔折射率: 77.3172 cm^3
• 极化性: 29.137589 Å^3
• 极化表面积: 23.55 Å^2