4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde

• ChemBase编号: 312135
• 分子式: C16H23NO2
• 平均质量: 261.35932
• 单一同位素质量: 261.17287898
• SMILES: N1(CC(CCC1)C)CCCOc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCCCN1CCCC(C1)C
• InChI: InChI=1S/C16H23NO2/c1-14-4-2-9-17(12-14)10-3-11-19-16-7-5-15(13-18)6-8-16/h5-8,13-14H,2-4,9-12H2,1H3
• InChIKey: HMFBUSMMRGDVNG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07362159

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2781557
• LogD (pH = 7.4): 1.3898704
• Log P: 2.82202
• 摩尔折射率: 78.6033 cm^3
• 极化性: 30.27489 Å^3
• 极化表面积: 29.54 Å^2