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

• ChemBase编号: 62207
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: C1(C(=O)O)(CN(C(=O)OC(C)(C)C)CCC1)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H28N2O5/c1-15-6-8-16(9-7-15)18-12-17(29-23-18)13-22(19(25)26)10-5-11-24(14-22)20(27)28-21(2,3)4/h6-9,12H,5,10-11,13-14H2,1-4H3,(H,25,26)
• InChIKey: HBPHYZBPXVEWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxylic acid
• 别名: 3-(3-p-Tolyl-isoxazol-5-ylmethyl)-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester

登记号

• MDL号: MFCD21605838
• PubChem SID: 162027946
• PubChem CID: 66509297

理论计算性质

• Acid pKa: 4.717177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2805235
• LogD (pH = 7.4): 1.5029273
• Log P: 4.1288557
• 摩尔折射率: 108.3923 cm^3
• 极化性: 42.814102 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6
• 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