1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde

• ChemBase编号: 311761
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: n1(cc(c2c1cccc2)C=O)CC(=O)N1CCC(CC1)C
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C17H20N2O2/c1-13-6-8-18(9-7-13)17(21)11-19-10-14(12-20)15-4-2-3-5-16(15)19/h2-5,10,12-13H,6-9,11H2,1H3
• InChIKey: QEWGIAOPLZIQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
• 别名: 1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde

登记号

• CAS号: 347320-62-1
• MDL号: MFCD02904577

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2639642
• LogD (pH = 7.4): 2.2639642
• Log P: 2.2639642
• 摩尔折射率: 83.016 cm^3
• 极化性: 32.651875 Å^3
• 极化表面积: 42.31 Å^2