4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 648247
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(ncs1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C17H18N2O3S/c1-11-15(23-10-18-11)16(20)19-8-2-3-14(9-19)12-4-6-13(7-5-12)17(21)22/h4-7,10,14H,2-3,8-9H2,1H3,(H,21,22)
• InChIKey: MQPJFMXMFMTHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75561774
• LogD (pH = 7.4): -0.9186095
• Log P: 2.2005665
• 摩尔折射率: 88.4786 cm^3
• 极化性: 33.159317 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.76
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3