2-(5-acetylthiophen-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 775847
• 分子式: C18H22N2O2S2
• 平均质量: 362.50948
• 单一同位素质量: 362.11226995
• SMILES: c1(scc(c1)CC(=O)NC1CN(Cc2sccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H22N2O2S2/c1-13(21)17-8-14(12-24-17)9-18(22)19-15-4-2-6-20(10-15)11-16-5-3-7-23-16/h3,5,7-8,12,15H,2,4,6,9-11H2,1H3,(H,19,22)
• InChIKey: WJUDLBSSJGMWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[1-(2-thienylmethyl)piperidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.699346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7674581
• LogD (pH = 7.4): 2.3403213
• Log P: 2.6198199
• 摩尔折射率: 98.11 cm^3
• 极化性: 37.732437 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6