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

• ChemBase编号: 76351
• 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)(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(Cc1cccnc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)19-9-5-7-17(12-19,14(20)21)10-13-6-4-8-18-11-13/h4,6,8,11H,5,7,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: LNKSCFFYJGBNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-3-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-3-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• 别名: 1-(tert-Butoxycarbonyl)-3-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid; 3-(Pyridin-3-ylmethyl)piperidine-3-carboxylic acid, N-BOC protected

登记号

• MDL号: MFCD03840045
• PubChem SID: 162041257
• PubChem CID: 3757075

理论计算性质

• Acid pKa: 4.0896773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9199676
• LogD (pH = 7.4): -0.7305177
• Log P: 1.2329462
• 摩尔折射率: 84.9565 cm^3
• 极化性: 33.245857 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

分子性质

安全信息

• 保存注意事项: Irritant