4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]benzaldehyde

• ChemBase编号: 33733
• 分子式: C15H21NO2
• 平均质量: 247.33274
• 单一同位素质量: 247.15722892
• SMILES: c1(CN2CC(CCC2)C)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)C)C=O
• InChI: InChI=1S/C15H21NO2/c1-12-4-3-7-16(9-12)10-14-8-13(11-17)5-6-15(14)18-2/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3
• InChIKey: PISJPJSRMYEKGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12026917
• PubChem SID: 160997040
• PubChem CID: 25219341

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4432376
• LogD (pH = 7.4): 2.1652844
• Log P: 2.6848125
• 摩尔折射率: 74.2615 cm^3
• 极化性: 28.426317 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false