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

• ChemBase编号: 445407
• 分子式: C14H21N3O4S2
• 平均质量: 359.46424
• 单一同位素质量: 359.09734817
• SMILES: c1(S(=O)(=O)NC2CCN(CC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CN1CCC(CC1)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H21N3O4S2/c1-17-6-3-9(4-7-17)16-23(20,21)14-12(13(18)19)10-2-5-15-8-11(10)22-14/h9,15-16H,2-8H2,1H3,(H,18,19)
• InChIKey: UFMJMFUNPZKLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methylpiperidin-4-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1-methylpiperidin-4-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(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: 2.7797496
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.33575
• LogD (pH = 7.4): -2.7479491
• Log P: -2.686739
• 摩尔折射率: 88.4273 cm^3
• 极化性: 34.838326 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.04
• LOG S: -1.79
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3