4-{2-[4-oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid

• ChemBase编号: 237553
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)O)cc1)N1CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CC1SC(=NC1=O)N1CCCCC1
• InChI: InChI=1S/C17H19N3O4S/c21-14(18-12-6-4-11(5-7-12)16(23)24)10-13-15(22)19-17(25-13)20-8-2-1-3-9-20/h4-7,13H,1-3,8-10H2,(H,18,21)(H,23,24)
• InChIKey: UVNKGGGHQLLTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
• IUPAC传统名: 4-{2-[4-oxo-2-(piperidin-1-yl)-5H-1,3-thiazol-5-yl]acetamido}benzoic acid
• 别名: 4-{[(4-oxo-2-piperidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino}benzoic acid

登记号

• MDL号: MFCD06350990
• PubChem SID: 164293463
• PubChem CID: 3415760

理论计算性质

• Acid pKa: 3.000389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9953362
• LogD (pH = 7.4): -4.4305534
• Log P: 1.7487494
• 摩尔折射率: 95.7929 cm^3
• 极化性: 35.90724 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.399

产品相关信息

• 纯度: 95%