3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzaldehyde

• ChemBase编号: 312397
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: c1(c(c(cc(c1)C)C=O)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)C=O
• InChI: InChI=1S/C16H24N2O/c1-4-17-5-7-18(8-6-17)11-15-9-13(2)10-16(12-19)14(15)3/h9-10,12H,4-8,11H2,1-3H3
• InChIKey: UBRQZGDMKHLFNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzaldehyde
• IUPAC传统名: 3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzaldehyde
• 别名: 3-[(4-ethyl-1-piperazinyl)methyl]-2,5-dimethylbenzaldehyde

登记号

• CAS号: 894370-38-8
• MDL号: MFCD07161855

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5451724
• LogD (pH = 7.4): 2.284125
• Log P: 2.8579152
• 摩尔折射率: 82.0658 cm^3
• 极化性: 30.983109 Å^3
• 极化表面积: 23.55 Å^2