2-(3-acetyl-1H-indol-1-yl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 412386
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C18H22N2O4/c1-13(22)15-10-20(16-5-3-2-4-14(15)16)11-17(23)19-8-6-18(24,12-21)7-9-19/h2-5,10,21,24H,6-9,11-12H2,1H3
• InChIKey: PCXKZWGKSOUGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-acetylindol-1-yl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: 1-(1-{2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-indol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.8011465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47654948
• LogD (pH = 7.4): -0.47654966
• Log P: -0.47654948
• 摩尔折射率: 90.0504 cm^3
• 极化性: 35.723427 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.81
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4