2-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 542647
• 分子式: C13H15F3N2O5S2
• 平均质量: 400.3938096
• 单一同位素质量: 400.03744825
• SMILES: c1(S(=O)(=O)N2CC(C(F)(F)F)OCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O5S2/c14-13(15,16)9-6-18(3-4-23-9)25(21,22)12-10(11(19)20)7-1-2-17-5-8(7)24-12/h9,17H,1-6H2,(H,19,20)
• InChIKey: PRKDLMFFTAVUQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.838926
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3132311
• LogD (pH = 7.4): -1.4019517
• Log P: -1.3140391
• 摩尔折射率: 82.0677 cm^3
• 极化性: 31.862148 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: 0.73
• LOG S: -2.74
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 2