2-{[3-(4-carboxyphenyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 565113
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1(nc(oc1)CN1CC(c2ccc(C(=O)O)cc2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C17H18N2O5/c20-16(21)12-5-3-11(4-6-12)13-2-1-7-19(8-13)9-15-18-14(10-24-15)17(22)23/h3-6,10,13H,1-2,7-9H2,(H,20,21)(H,22,23)
• InChIKey: HQZHEFJGVKCWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-carboxyphenyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-{[3-(4-carboxyphenyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid
• 别名: 2-{[3-(4-carboxyphenyl)piperidin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4424348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1271124
• LogD (pH = 7.4): -3.934851
• Log P: -1.009999
• 摩尔折射率: 85.4861 cm^3
• 极化性: 32.415546 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.27
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5