4-hydroxy-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 436120
• 分子式: C12H13N3O4S
• 平均质量: 295.31432
• 单一同位素质量: 295.06267691
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C12H13N3O4S/c16-9(8-7-15-5-6-20-11(15)13-8)14-3-1-12(19,2-4-14)10(17)18/h5-7,19H,1-4H2,(H,17,18)
• InChIKey: RNDQCIDBKPZFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7149813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2878556
• LogD (pH = 7.4): -3.8000984
• Log P: -0.49871644
• 摩尔折射率: 81.8609 cm^3
• 极化性: 26.50309 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.41
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 2