2-methyl-1-(4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazin-1-yl)propan-2-yl formate

• ChemBase编号: 297938
• 分子式: C22H35BN2O4
• 平均质量: 402.3353
• 单一同位素质量: 402.26898801
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)CN1CCN(CC1)CC(C)(C)OC=O
• Canonical SMILES: O=COC(CN1CCN(CC1)Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C22H35BN2O4/c1-20(2,27-17-26)16-25-12-10-24(11-13-25)15-18-8-7-9-19(14-18)23-28-21(3,4)22(5,6)29-23/h7-9,14,17H,10-13,15-16H2,1-6H3
• InChIKey: RSHINRAPEABRSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazin-1-yl)propan-2-yl formate
• IUPAC传统名: 2-methyl-1-(4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazin-1-yl)propan-2-yl formate
• 别名: 3-(4-Boc-1-哌啶基甲基)苯硼酸频哪酯; 3-(4-Boc-1-piperazinylmethyl)benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD16294542
• PubChem SID: 180683469
• PubChem CID: 73995288

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2448804
• LogD (pH = 7.4): 3.018288
• Log P: 3.6645
• 摩尔折射率: 110.3162 cm^3
• 极化性: 45.50112 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 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: 95%