2-(5-acetylthiophen-3-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 835913
• 分子式: C17H24N2O2S2
• 平均质量: 352.51466
• 单一同位素质量: 352.12792002
• SMILES: c1(scc(c1)CC(=O)N1CCC(N2CCSCC2)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H24N2O2S2/c1-13(20)16-10-14(12-23-16)11-17(21)19-4-2-15(3-5-19)18-6-8-22-9-7-18/h10,12,15H,2-9,11H2,1H3
• InChIKey: CGAKUKVIMQRITB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8512261
• LogD (pH = 7.4): -0.122285515
• Log P: 1.1098974
• 摩尔折射率: 97.0851 cm^3
• 极化性: 37.338184 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.97
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4