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

• ChemBase编号: 652457
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: c1(S(=O)(=O)N2CCC(CC2)CCO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCCC1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H22N2O5S2/c18-8-4-10-2-6-17(7-3-10)24(21,22)15-13(14(19)20)11-1-5-16-9-12(11)23-15/h10,16,18H,1-9H2,(H,19,20)
• InChIKey: NKSDYYPJARPRKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-(2-hydroxyethyl)piperidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[4-(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: 2.8389802
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9643205
• LogD (pH = 7.4): -2.0528986
• Log P: -1.9651303
• 摩尔折射率: 91.0932 cm^3
• 极化性: 35.810467 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: -0.24
• LOG S: -1.73
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4