tert-butyl 4-[4-(6-chloropyridin-3-yl)-4-oxobutan-2-yl]piperazine-1-carboxylate

• ChemBase编号: 808986
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: C(=O)(CC(C)N1CCN(CC1)C(=O)OC(C)(C)C)c1cnc(cc1)Cl
• Canonical SMILES: CC(N1CCN(CC1)C(=O)OC(C)(C)C)CC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C18H26ClN3O3/c1-13(11-15(23)14-5-6-16(19)20-12-14)21-7-9-22(10-8-21)17(24)25-18(2,3)4/h5-6,12-13H,7-11H2,1-4H3
• InChIKey: RXQWCYRZXJWQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(6-chloropyridin-3-yl)-4-oxobutan-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(6-chloropyridin-3-yl)-4-oxobutan-2-yl]piperazine-1-carboxylate
• 别名: 1-(6-CHLORO-PYRIDIN-3-YL)-3-(4-BOC-PIPERAZIN-1-YL)-BUTAN-1-ONE

登记号

• CAS号: 886365-70-4

理论计算性质

• Acid pKa: 15.64893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7321037
• LogD (pH = 7.4): 2.4085076
• Log P: 2.4297936
• 摩尔折射率: 98.4677 cm^3
• 极化性: 38.089275 Å^3
• 极化表面积: 62.74 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: 98%