2-{[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 582602
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H22N2O5S2/c18-8-5-10-3-1-2-7-17(10)24(21,22)15-13(14(19)20)11-4-6-16-9-12(11)23-15/h10,16,18H,1-9H2,(H,19,20)
• InChIKey: GJHIHRDVPTYSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[2-(2-hydroxyethyl)piperidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8389175
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8296036
• LogD (pH = 7.4): -1.9182897
• Log P: -1.8304119
• 摩尔折射率: 90.8428 cm^3
• 极化性: 35.810463 Å^3
• 极化表面积: 106.94 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: 6
• 质子供体: 3
• Log P: 0.14
• LOG S: -2.05
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4