2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzaldehyde

• ChemBase编号: 312142
• 分子式: C16H23NO2
• 平均质量: 261.35932
• 单一同位素质量: 261.17287898
• SMILES: N1(CC(CC(C1)C)C)CCOc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1OCCN1CC(C)CC(C1)C
• InChI: InChI=1S/C16H23NO2/c1-13-9-14(2)11-17(10-13)7-8-19-16-6-4-3-5-15(16)12-18/h3-6,12-14H,7-11H2,1-2H3
• InChIKey: ZTEAACLPCHETDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzaldehyde
• IUPAC传统名: 2-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzaldehyde
• 别名: 2-[2-(3,5-dimethyl-1-piperidinyl)ethoxy]benzaldehyde hydrochloride

登记号

• MDL号: MFCD08068134

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20839576
• LogD (pH = 7.4): 1.9495518
• Log P: 3.1270332
• 摩尔折射率: 78.2095 cm^3
• 极化性: 30.277409 Å^3
• 极化表面积: 29.54 Å^2