2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]benzaldehyde

• ChemBase编号: 312300
• 分子式: C16H23NO
• 平均质量: 245.35992
• 单一同位素质量: 245.17796436
• SMILES: c1(c(c(cc(c1)C)C=O)C)CN1CCC(CC1)C
• Canonical SMILES: O=Cc1cc(C)cc(c1C)CN1CCC(CC1)C
• InChI: InChI=1S/C16H23NO/c1-12-4-6-17(7-5-12)10-15-8-13(2)9-16(11-18)14(15)3/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: HLTWMUVQSBLTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]benzaldehyde
• IUPAC传统名: 2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]benzaldehyde
• 别名: 2,5-dimethyl-3-[(4-methyl-1-piperidinyl)methyl]benzaldehyde

登记号

• CAS号: 894213-77-5
• MDL号: MFCD07156459

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.891285
• LogD (pH = 7.4): 2.6370392
• Log P: 3.791373
• 摩尔折射率: 77.9577 cm^3
• 极化性: 29.461168 Å^3
• 极化表面积: 20.31 Å^2