benzyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

• ChemBase编号: 291416
• 分子式: C24H31BN2O4
• 平均质量: 422.32494
• 单一同位素质量: 422.23768788
• SMILES: O=C(N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C24H31BN2O4/c1-23(2)24(3,4)31-25(30-23)20-10-12-21(13-11-20)26-14-16-27(17-15-26)22(28)29-18-19-8-6-5-7-9-19/h5-13H,14-18H2,1-4H3
• InChIKey: ZOHXVPNICYVOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• IUPAC传统名: benzyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• 别名: Benzyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate

登记号

• CAS号: 1150561-68-4
• MDL号: MFCD12026103
• PubChem SID: 180676947
• PubChem CID: 46739507

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6713405
• LogD (pH = 7.4): 5.671399
• Log P: 5.6714
• 摩尔折射率: 116.6992 cm^3
• 极化性: 46.949516 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%