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

• ChemBase编号: 359939
• 分子式: C14H19N3O5S2
• 平均质量: 373.44776
• 单一同位素质量: 373.07661272
• SMILES: c1(S(=O)(=O)N2CC(C(=O)N)CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: NC(=O)C1CCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H19N3O5S2/c15-12(18)8-2-1-5-17(7-8)24(21,22)14-11(13(19)20)9-3-4-16-6-10(9)23-14/h8,16H,1-7H2,(H2,15,18)(H,19,20)
• InChIKey: ROIKITDZQJVQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-carbamoylpiperidin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(3-carbamoylpiperidin-1-ylsulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[3-(aminocarbonyl)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: 2.8389764
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.68752
• LogD (pH = 7.4): -2.776118
• Log P: -2.6883297
• 摩尔折射率: 87.923 cm^3
• 极化性: 34.618885 Å^3
• 极化表面积: 129.8 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: -1.0
• LOG S: -2.38
• 极化表面积: 129.8 Å^2
• 可自由旋转的化学键: 3