2-(5-acetylthiophen-3-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide

• ChemBase编号: 777980
• 分子式: C18H26N2O2S2
• 平均质量: 366.54124
• 单一同位素质量: 366.14357008
• SMILES: c1(scc(c1)CC(=O)NC1CCN(CC1)C1CCSCC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H26N2O2S2/c1-13(21)17-10-14(12-24-17)11-18(22)19-15-2-6-20(7-3-15)16-4-8-23-9-5-16/h10,12,15-16H,2-9,11H2,1H3,(H,19,22)
• InChIKey: BGHSCLNIBQBLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.780447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9853661
• LogD (pH = 7.4): -0.6391708
• Log P: 1.3777229
• 摩尔折射率: 101.2814 cm^3
• 极化性: 39.175117 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5