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

• ChemBase编号: 312134
• 分子式: C15H21NO2
• 平均质量: 247.33274
• 单一同位素质量: 247.15722892
• SMILES: N1(CC(CCC1)C)CCOc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCN1CCCC(C1)C
• InChI: InChI=1S/C15H21NO2/c1-13-3-2-8-16(11-13)9-10-18-15-6-4-14(12-17)5-7-15/h4-7,12-13H,2-3,8-11H2,1H3
• InChIKey: ZGJHHXNWPXGFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methylpiperidin-1-yl)ethoxy]benzaldehyde
• IUPAC传统名: 4-[2-(3-methylpiperidin-1-yl)ethoxy]benzaldehyde
• 别名: 4-[2-(3-methyl-1-piperidinyl)ethoxy]benzaldehyde hydrochloride

登记号

• MDL号: MFCD07362033

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.012103899
• LogD (pH = 7.4): 1.7814898
• Log P: 2.7620604
• 摩尔折射率: 73.7379 cm^3
• 极化性: 28.430777 Å^3
• 极化表面积: 29.54 Å^2