1-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-4-methylpiperazine

• ChemBase编号: 301074
• 分子式: C18H26BFN2O3
• 平均质量: 348.2200432
• 单一同位素质量: 348.20205132
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H26BFN2O3/c1-17(2)18(3,4)25-19(24-17)14-7-6-13(12-15(14)20)16(23)22-10-8-21(5)9-11-22/h6-7,12H,8-11H2,1-5H3
• InChIKey: GBRVSNHYTWOPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-4-methylpiperazine
• IUPAC传统名: 1-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-4-methylpiperazine
• 别名: [3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl](4-methylpiperazin-1-yl)methanone; 2-Fluoro-4-(4-methyl-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD22418789

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7144104
• LogD (pH = 7.4): 2.8979092
• Log P: 2.9853
• 摩尔折射率: 90.8514 cm^3
• 极化性: 36.511677 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 96%