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

• ChemBase编号: 76350
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(=O)O)(Cc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)CC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-14-6-8-15(9-7-14)12-19(16(21)22)10-5-11-20(13-19)17(23)24-18(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,21,22)
• InChIKey: OROZSQNPVNQUHJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03840050
• PubChem SID: 162041256
• PubChem CID: 4586484

理论计算性质

• Acid pKa: 4.5630274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.983761
• LogD (pH = 7.4): 1.2098038
• Log P: 3.967141
• 摩尔折射率: 92.1546 cm^3
• 极化性: 35.883095 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true