2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]benzaldehyde

• ChemBase编号: 312581
• 分子式: C16H23NO
• 平均质量: 245.35992
• 单一同位素质量: 245.17796436
• SMILES: c1(CN2C(C)CCCC2)c(c(cc(c1)C)C=O)C
• Canonical SMILES: O=Cc1cc(C)cc(c1C)CN1CCCCC1C
• InChI: InChI=1S/C16H23NO/c1-12-8-15(14(3)16(9-12)11-18)10-17-7-5-4-6-13(17)2/h8-9,11,13H,4-7,10H2,1-3H3
• InChIKey: GIJVMIAPQDLJQR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 894213-68-4
• MDL号: MFCD07156457

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9547744
• LogD (pH = 7.4): 2.682102
• Log P: 3.920929
• 摩尔折射率: 77.8279 cm^3
• 极化性: 29.461166 Å^3
• 极化表面积: 20.31 Å^2