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

• ChemBase编号: 491736
• 分子式: C14H21N3O5S2
• 平均质量: 375.46364
• 单一同位素质量: 375.09226279
• SMILES: c1(S(=O)(=O)N2CCN(CC2)CCO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H21N3O5S2/c18-8-7-16-3-5-17(6-4-16)24(21,22)14-12(13(19)20)10-1-2-15-9-11(10)23-14/h15,18H,1-9H2,(H,19,20)
• InChIKey: GDWXSHCIYNXVND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5787654
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.2593114
• LogD (pH = 7.4): -3.0460453
• Log P: -3.0025773
• 摩尔折射率: 90.2153 cm^3
• 极化性: 35.516777 Å^3
• 极化表面积: 110.18 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: 7
• 质子供体: 3
• Log P: -0.38
• LOG S: -1.61
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 4