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

• ChemBase编号: 399404
• 分子式: C15H23N3O4S2
• 平均质量: 373.49082
• 单一同位素质量: 373.11299823
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C15H23N3O4S2/c1-17-7-4-10(5-8-17)18(2)24(21,22)15-13(14(19)20)11-3-6-16-9-12(11)23-15/h10,16H,3-9H2,1-2H3,(H,19,20)
• InChIKey: KQCBTKBSYAXLFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.781276
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1597924
• LogD (pH = 7.4): -2.541058
• Log P: -2.427637
• 摩尔折射率: 93.324 cm^3
• 极化性: 36.664352 Å^3
• 极化表面积: 89.95 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: 0.5
• LOG S: -2.35
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3