tert-butyl 4-[2-oxo-3-(pyridin-4-yl)propyl]piperidine-1-carboxylate

• ChemBase编号: 797752
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)CC(=O)Cc1ccncc1
• Canonical SMILES: O=C(Cc1ccncc1)CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-10-6-15(7-11-20)13-16(21)12-14-4-8-19-9-5-14/h4-5,8-9,15H,6-7,10-13H2,1-3H3
• InChIKey: INGVBPVHEQQZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[2-oxo-3-(pyridin-4-yl)propyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[2-oxo-3-(pyridin-4-yl)propyl]piperidine-1-carboxylate
• 别名: 1-Boc-4-(2-oxo-3-pyridin-4-yl-propyl)-piperidine

登记号

• CAS号: 271577-10-7

理论计算性质

• Acid pKa: 14.596835
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1845355
• LogD (pH = 7.4): 2.2966275
• Log P: 2.2983196
• 摩尔折射率: 88.7616 cm^3
• 极化性: 34.616302 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%