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

• ChemBase编号: 438331
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: c1(S(=O)(=O)N2CCC(CC2)COC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H22N2O5S2/c1-22-9-10-3-6-17(7-4-10)24(20,21)15-13(14(18)19)11-2-5-16-8-12(11)23-15/h10,16H,2-9H2,1H3,(H,18,19)
• InChIKey: LGDIHBKBFLQCCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.838972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.687809
• LogD (pH = 7.4): -1.7763871
• Log P: -1.6886187
• 摩尔折射率: 91.1664 cm^3
• 极化性: 35.878544 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.19
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4