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

• ChemBase编号: 671043
• 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)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C18H22N2O4/c1-13(22)15-9-20(16-6-3-2-5-14(15)16)10-17(23)19-8-4-7-18(24,11-19)12-21/h2-3,5-6,9,21,24H,4,7-8,10-12H2,1H3
• InChIKey: WQSONLAVPHDINL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.55671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.019146558
• LogD (pH = 7.4): -0.019146856
• Log P: -0.019146554
• 摩尔折射率: 89.8296 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: -0.22
• LOG S: -2.73
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4