1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 34992
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O3/c1-12-3-5-14(6-4-12)17-19-16(13(2)23-17)11-20-9-7-15(8-10-20)18(21)22/h3-6,15H,7-11H2,1-2H3,(H,21,22)
• InChIKey: XBAOOTXRFPFJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylic acid
• 别名: 1-{[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-methyl}piperidine-4-carboxylic acid

登记号

• MDL号: MFCD12027187
• PubChem SID: 160998299
• PubChem CID: 25219587

理论计算性质

• Acid pKa: 4.2867246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04620657
• LogD (pH = 7.4): 0.005248716
• Log P: 0.059059467
• 摩尔折射率: 98.4623 cm^3
• 极化性: 34.306454 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false