1-[(tert-butoxy)carbonyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 76352
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(=O)O)(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(Cc1ccccn1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)19-10-6-8-17(12-19,14(20)21)11-13-7-4-5-9-18-13/h4-5,7,9H,6,8,10-12H2,1-3H3,(H,20,21)
• InChIKey: QLRFGRWPXIPAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-3-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• 别名: 1-[(tert-butyl)oxycarbonyl]-3-Pyridin-2-ylmethylpiperidine-3-carboxylic acid

登记号

• MDL号: MFCD03840044
• PubChem SID: 162041258
• PubChem CID: 3453740

理论计算性质

• Acid pKa: 3.999376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7355123
• LogD (pH = 7.4): -0.931223
• Log P: 1.2908409
• 摩尔折射率: 84.5327 cm^3
• 极化性: 33.246338 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true