4-[({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)methyl]benzoic acid

• ChemBase编号: 89047
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: O(C1CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-10-8-15(9-11-19)23-12-13-4-6-14(7-5-13)16(20)21/h4-7,15H,8-12H2,1-3H3,(H,20,21)
• InChIKey: CGLNCSVUPUKDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)methyl]benzoic acid
• IUPAC传统名: 4-({[1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}methyl)benzoic acid
• 别名: 4-[(4-Carboxybenzyl)oxy]piperidine, N-BOC protected; 4-({[1-(tert-Butoxycarbonyl)piperidin-4-yl]oxy}methyl)benzoic acid 97%; 4-{[1-(tert-butoxycarbonyl)piperid-4-yloxy]methyl}benzoic acid

登记号

• CAS号: 934570-52-2
• MDL号: MFCD11841069
• PubChem SID: 162075933
• PubChem CID: 43811046

理论计算性质

• Acid pKa: 4.0630713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9845268
• LogD (pH = 7.4): -0.68822753
• Log P: 2.4335568
• 摩尔折射率: 90.0328 cm^3
• 极化性: 34.80501 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 119.5-121.5°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%