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

• ChemBase编号: 690309
• 分子式: C14H20N2O5S2
• 平均质量: 360.449
• 单一同位素质量: 360.08136375
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c17-8-9-3-1-2-6-16(9)23(20,21)14-12(13(18)19)10-4-5-15-7-11(10)22-14/h9,15,17H,1-8H2,(H,18,19)
• InChIKey: ODOGYSSHSIFVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[2-(hydroxymethyl)piperidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[2-(hydroxymethyl)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: 2.8388972
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8895625
• LogD (pH = 7.4): -1.9783098
• Log P: -1.8903701
• 摩尔折射率: 85.9774 cm^3
• 极化性: 33.988842 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: -0.17
• LOG S: -1.68
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3