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

• ChemBase编号: 750320
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: c1(S(=O)(=O)N2CC(CCC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC1CCCN(C1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O4S2/c1-9-3-2-6-16(8-9)22(19,20)14-12(13(17)18)10-4-5-15-7-11(10)21-14/h9,15H,2-8H2,1H3,(H,17,18)
• InChIKey: OOTGPAPFAISZDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.77
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 1.24

JChem

• 摩尔折射率: 84.4865 cm^3
• 极化性: 33.309486 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 2.8389697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8942568
• LogD (pH = 7.4): -0.98284155
• Log P: -0.89506644