1-({3-carboxy-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl}sulfonyl)piperidine-4-carboxylic acid

• ChemBase编号: 748932
• 分子式: C14H18N2O6S2
• 平均质量: 374.43252
• 单一同位素质量: 374.06062831
• SMILES: c1(S(=O)(=O)N2CCC(C(=O)O)CC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H18N2O6S2/c17-12(18)8-2-5-16(6-3-8)24(21,22)14-11(13(19)20)9-1-4-15-7-10(9)23-14/h8,15H,1-7H2,(H,17,18)(H,19,20)
• InChIKey: DFVCVDOIJVOGRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6129968
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.9116302
• LogD (pH = 7.4): -5.459986
• Log P: -2.2236886
• 摩尔折射率: 86.2548 cm^3
• 极化性: 33.97636 Å^3
• 极化表面积: 124.01 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: 7
• 质子供体: 3
• Log P: -0.11
• LOG S: -3.91
• 极化表面积: 124.01 Å^2
• 可自由旋转的化学键: 3