5-(4-methylphenyl)-2-(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid

• ChemBase编号: 247285
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1c(sc2c1nc(cc2C(=O)O)c1ccc(cc1)C)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)c1nc2nc(sc2c(c1)C(=O)O)N1CCCCC1
• InChI: InChI=1S/C19H19N3O2S/c1-12-5-7-13(8-6-12)15-11-14(18(23)24)16-17(20-15)21-19(25-16)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10H2,1H3,(H,23,24)
• InChIKey: AZLNHYOVLUPYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-2-(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid
• IUPAC传统名: 5-(4-methylphenyl)-2-(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid
• 别名: 5-(4-methylphenyl)-2-piperidin-1-yl[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid

登记号

• MDL号: MFCD06655409
• PubChem SID: 164303195
• PubChem CID: 4962025

理论计算性质

• Acid pKa: 3.4437928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.021898
• LogD (pH = 7.4): 1.6761193
• Log P: 5.067544
• 摩尔折射率: 99.6501 cm^3
• 极化性: 38.71678 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.807

产品相关信息

• 纯度: 95%