2-(5-acetylthiophen-3-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 841493
• 分子式: C19H23NO2S2
• 平均质量: 361.52142
• 单一同位素质量: 361.11702098
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H23NO2S2/c1-14(21)18-11-15(13-24-18)12-19(22)20-9-3-2-5-16(20)7-8-17-6-4-10-23-17/h4,6,10-11,13,16H,2-3,5,7-9,12H2,1H3
• InChIKey: DMRVLOMCISHLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[4-(2-oxo-2-{2-[2-(2-thienyl)ethyl]piperidin-1-yl}ethyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.00265
• LogD (pH = 7.4): 4.0026503
• Log P: 4.0026503
• 摩尔折射率: 99.0986 cm^3
• 极化性: 38.04022 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.96
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6