2-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde

• ChemBase编号: 311808
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1(c(c(c2c1cccc2)C=O)C)CC(=O)N1C(C)CCCC1
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)CC(=O)N1CCCCC1C
• InChI: InChI=1S/C18H22N2O2/c1-13-7-5-6-10-19(13)18(22)11-20-14(2)16(12-21)15-8-3-4-9-17(15)20/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3
• InChIKey: GYUYIADPDHJUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde
• IUPAC传统名: 2-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
• 别名: 2-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde

登记号

• CAS号: 498560-54-6
• MDL号: MFCD03216683

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5930815
• LogD (pH = 7.4): 2.5930815
• Log P: 2.5930815
• 摩尔折射率: 88.0359 cm^3
• 极化性: 34.416042 Å^3
• 极化表面积: 42.31 Å^2