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

• ChemBase编号: 442258
• 分子式: C14H20N2O5S2
• 平均质量: 360.449
• 单一同位素质量: 360.08136375
• SMILES: c1(S(=O)(=O)N2CC(CO)CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCC1CCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c17-8-9-2-1-5-16(7-9)23(20,21)14-12(13(18)19)10-3-4-15-6-11(10)22-14/h9,15,17H,1-8H2,(H,18,19)
• InChIKey: LLELDOXVRZJBKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(hydroxymethyl)piperidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(hydroxymethyl)piperidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[3-(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: 2.838969
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2893786
• LogD (pH = 7.4): -2.377966
• Log P: -2.2901883
• 摩尔折射率: 86.3164 cm^3
• 极化性: 33.98885 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: -0.39
• LOG S: -1.5
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3