4-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyridine-2-carboxylic acid

• ChemBase编号: 309169
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(N1CCC(c2cc(C(=O)O)ncc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-8-5-11(6-9-18)12-4-7-17-13(10-12)14(19)20/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,19,20)
• InChIKey: YSGQUFXRIPIBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyridine-2-carboxylic acid
• IUPAC传统名: 4-[1-(tert-butoxycarbonyl)piperidin-4-yl]pyridine-2-carboxylic acid
• 别名: 4-[1-(tert-butoxycarbonyl)-4-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42042977
• LogD (pH = 7.4): -0.9701552
• Log P: 0.7359889
• 摩尔折射率: 81.2014 cm^3
• 极化性: 31.392387 Å^3
• 极化表面积: 79.73 Å^2