1-[(tert-butoxy)carbonyl]-3-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 76353
• 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)(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(Cc1ccncc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)19-10-4-7-17(12-19,14(20)21)11-13-5-8-18-9-6-13/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,20,21)
• InChIKey: JIPBPJZISZCBJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-3-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-3-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• 别名: 1-[(tert-butyl)oxycarbonyl]-3-Pyridin-4-ylmethylpiperidine-3-carboxylic acid

登记号

• MDL号: MFCD04117730
• PubChem SID: 162041259
• PubChem CID: 3684905

理论计算性质

• Acid pKa: 4.108582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9273503
• LogD (pH = 7.4): -0.70616853
• Log P: 1.2136257
• 摩尔折射率: 84.9565 cm^3
• 极化性: 33.245705 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