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

• ChemBase编号: 312572
• 分子式: C16H23NO
• 平均质量: 245.35992
• 单一同位素质量: 245.17796436
• SMILES: c1(cc(c(cc1C)C)C=O)CN1CCC(CC1)C
• Canonical SMILES: O=Cc1cc(CN2CCC(CC2)C)c(cc1C)C
• InChI: InChI=1S/C16H23NO/c1-12-4-6-17(7-5-12)10-15-9-16(11-18)14(3)8-13(15)2/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: TYJDZQJYPSMFSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 894207-03-5
• MDL号: MFCD07156278

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.96531093
• LogD (pH = 7.4): 2.7255096
• Log P: 3.791373
• 摩尔折射率: 77.9577 cm^3
• 极化性: 29.461422 Å^3
• 极化表面积: 20.31 Å^2