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

• ChemBase编号: 562398
• 分子式: C14H20N2O5S2
• 平均质量: 360.449
• 单一同位素质量: 360.08136375
• SMILES: c1(S(=O)(=O)N2CCC(CC2)OC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c1-21-9-3-6-16(7-4-9)23(19,20)14-12(13(17)18)10-2-5-15-8-11(10)22-14/h9,15H,2-8H2,1H3,(H,17,18)
• InChIKey: ZSPOZQKHHPPYLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.838971
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1484096
• LogD (pH = 7.4): -2.236992
• Log P: -2.1492193
• 摩尔折射率: 86.3484 cm^3
• 极化性: 34.056553 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.1
• LOG S: -1.91
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3