2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 654932
• 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)N1C[C@@H]([C@H](CC1)CO)O)CC
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)CSc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C18H24N2O3S/c1-2-19-10-17(14-5-3-4-6-15(14)19)24-12-18(23)20-8-7-13(11-21)16(22)9-20/h3-6,10,13,16,21-22H,2,7-9,11-12H2,1H3/t13-,16+/m1/s1
• InChIKey: ISMMKAODDMNIEJ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-indol-3-yl)sulfanyl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1-ethylindol-3-yl)sulfanyl]-1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-{[(1-ethyl-1H-indol-3-yl)thio]acetyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4348955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.83308136
• LogD (pH = 7.4): 0.8330813
• Log P: 0.83308136
• 摩尔折射率: 97.2015 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: 1.38
• LOG S: -2.92
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 5