N-{[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 343201
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(C(=O)N2CC(CNC(=O)C)CCC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C16H24N2O2S/c1-4-14-11(2)21-10-15(14)16(20)18-7-5-6-13(9-18)8-17-12(3)19/h10,13H,4-9H2,1-3H3,(H,17,19)
• InChIKey: OONMMFKNSIFCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-3-yl]methyl}acetamide
• 别名: N-({1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.788314
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1877127
• LogD (pH = 7.4): 2.187713
• Log P: 2.187713
• 摩尔折射率: 86.2789 cm^3
• 极化性: 32.418774 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.7
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4