2-[(3-ethyl-3-hydroxypiperidin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 633755
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: c1(S(=O)(=O)N2CC(O)(CCC2)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCC1(O)CCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H22N2O5S2/c1-2-15(20)5-3-7-17(9-15)24(21,22)14-12(13(18)19)10-4-6-16-8-11(10)23-14/h16,20H,2-9H2,1H3,(H,18,19)
• InChIKey: WEUSMPFSSLIAAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8389463
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5310332
• LogD (pH = 7.4): -1.6196896
• Log P: -1.531842
• 摩尔折射率: 90.5386 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3