tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 296592
• 分子式: C22H33BN2O5
• 平均质量: 416.31882
• 单一同位素质量: 416.24825257
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C22H33BN2O5/c1-20(2,3)28-19(27)25-13-11-24(12-14-25)18(26)16-9-8-10-17(15-16)23-29-21(4,5)22(6,7)30-23/h8-10,15H,11-14H2,1-7H3
• InChIKey: MHBAAGYJKTZUKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate
• 别名: 3-(4-Boc-哌嗪-1-羰基)苯硼酸频哪酯; tert-Butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate; 3-(4-Boc-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD09266185
• PubChem SID: 180682123
• PubChem CID: 46739042

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6083
• LogD (pH = 7.4): 3.6083
• Log P: 3.6083
• 摩尔折射率: 110.3354 cm^3
• 极化性: 44.591408 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 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%