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

• ChemBase编号: 754295
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H22N2O4S2/c1-2-10-5-3-4-8-17(10)23(20,21)15-13(14(18)19)11-6-7-16-9-12(11)22-15/h10,16H,2-9H2,1H3,(H,18,19)
• InChIKey: XAPAWRYUVOXLEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.838918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32013094
• LogD (pH = 7.4): -0.40881464
• Log P: -0.32093933
• 摩尔折射率: 88.9577 cm^3
• 极化性: 35.13525 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.33
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3