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

• ChemBase编号: 34990
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1c(c(oc1c1ccc(cc1)CC)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: CCc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c1-3-14-4-6-15(7-5-14)18-20-17(13(2)24-18)12-21-10-8-16(9-11-21)19(22)23/h4-7,16H,3,8-12H2,1-2H3,(H,22,23)
• InChIKey: UJXZFYVVLYBLLR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027185
• PubChem SID: 160998297
• PubChem CID: 6620480

理论计算性质

• Acid pKa: 4.2866497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49087694
• LogD (pH = 7.4): 0.44978335
• Log P: 0.5037236
• 摩尔折射率: 103.0633 cm^3
• 极化性: 36.146534 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 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