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

• ChemBase编号: 387159
• 分子式: C14H19N3O5S2
• 平均质量: 373.44776
• 单一同位素质量: 373.07661272
• SMILES: c1(S(=O)(=O)N2CCN(C(=O)C)CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(=O)N1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H19N3O5S2/c1-9(18)16-4-6-17(7-5-16)24(21,22)14-12(13(19)20)10-2-3-15-8-11(10)23-14/h15H,2-8H2,1H3,(H,19,20)
• InChIKey: GKPPTVDNZMCCOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8389678
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.035581
• LogD (pH = 7.4): -3.1242294
• Log P: -3.03639
• 摩尔折射率: 88.1942 cm^3
• 极化性: 34.618885 Å^3
• 极化表面积: 107.02 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: 2
• Log P: -0.7
• LOG S: -2.63
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2