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

• ChemBase编号: 702274
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: c1(sc(cc1)CNC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)O
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H20N2O4S/c19-14(17-9-12-3-4-13(23-12)16(21)22)10-5-7-18(8-6-10)15(20)11-1-2-11/h3-4,10-11H,1-2,5-9H2,(H,17,19)(H,21,22)
• InChIKey: ORDALWJVJXJTOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.336004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0345975
• LogD (pH = 7.4): -2.3041518
• Log P: 1.1140809
• 摩尔折射率: 85.3021 cm^3
• 极化性: 32.66182 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: 0.46
• LOG S: -2.05
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5