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

• ChemBase编号: 599672
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CC(O)(CO)CCC1)CC
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CSc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C18H24N2O3S/c1-2-19-10-16(14-6-3-4-7-15(14)19)24-11-17(22)20-9-5-8-18(23,12-20)13-21/h3-4,6-7,10,21,23H,2,5,8-9,11-13H2,1H3
• InChIKey: DBVYBLPACGGSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1-ethylindol-3-yl)sulfanyl]-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: 1-{[(1-ethyl-1H-indol-3-yl)thio]acetyl}-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0968971
• LogD (pH = 7.4): 1.0968968
• Log P: 1.0968971
• 摩尔折射率: 97.0819 cm^3
• 极化性: 38.632614 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 5