5-{[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 601850
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: c1(sc(cc1)CNC(=O)C1CCN(C(=O)C2CCC2)CC1)C(=O)O
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c20-15(18-10-13-4-5-14(24-13)17(22)23)11-6-8-19(9-7-11)16(21)12-2-1-3-12/h4-5,11-12H,1-3,6-10H2,(H,18,20)(H,22,23)
• InChIKey: LFRWYBPGPQOFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-[({[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}amino)methyl]-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.336031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59002906
• LogD (pH = 7.4): -1.8595831
• Log P: 1.5586497
• 摩尔折射率: 89.9031 cm^3
• 极化性: 34.48805 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.63
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5