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

• ChemBase编号: 595268
• 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(CO)(CCC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCC1(C)CCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H22N2O5S2/c1-15(9-18)4-2-6-17(8-15)24(21,22)14-12(13(19)20)10-3-5-16-7-11(10)23-14/h16,18H,2-9H2,1H3,(H,19,20)
• InChIKey: OKHJDQWETPJBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8389666
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7970269
• LogD (pH = 7.4): -1.8856215
• Log P: -1.7978365
• 摩尔折射率: 90.6593 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: 0.15
• LOG S: -2.06
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3