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

• ChemBase编号: 778673
• 分子式: C13H18N4O5S2
• 平均质量: 374.43582
• 单一同位素质量: 374.0718617
• SMILES: c1(S(=O)(=O)N2CCN(C(=O)N)CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: NC(=O)N1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H18N4O5S2/c14-13(20)16-3-5-17(6-4-16)24(21,22)12-10(11(18)19)8-1-2-15-7-9(8)23-12/h15H,1-7H2,(H2,14,20)(H,18,19)
• InChIKey: XUYKPNGRNPWTFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8389592
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3691266
• LogD (pH = 7.4): -3.4577749
• Log P: -3.3699355
• 摩尔折射率: 86.8709 cm^3
• 极化性: 33.9697 Å^3
• 极化表面积: 133.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.95
• LOG S: -1.57
• 极化表面积: 133.04 Å^2
• 可自由旋转的化学键: 2