1-[(tert-butoxy)carbonyl]-3-[(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 76349
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(=O)O)(Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H27NO5/c1-18(2,3)25-17(23)20-11-5-10-19(13-20,16(21)22)12-14-6-8-15(24-4)9-7-14/h6-9H,5,10-13H2,1-4H3,(H,21,22)
• InChIKey: CHSWQHSEOABKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-3-[(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-3-[(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-[(tert-butyl)oxycarbonyl]-3-(4-methoxybenzyl)piperidine-3-carboxylic acid

登记号

• MDL号: MFCD03840047
• PubChem SID: 162041255
• PubChem CID: 5011354

理论计算性质

• Acid pKa: 4.304984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0761688
• LogD (pH = 7.4): 0.33668926
• Log P: 3.2960484
• 摩尔折射率: 93.5766 cm^3
• 极化性: 36.656033 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