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

• ChemBase编号: 92510
• 分子式: C18H28BNO2
• 平均质量: 301.23142
• 单一同位素质量: 301.22130954
• SMILES: O1C(C(OB1c1ccc(cc1)CN1CCCCC1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)16-10-8-15(9-11-16)14-20-12-6-5-7-13-20/h8-11H,5-7,12-14H2,1-4H3
• InChIKey: HJKVRMHVLINDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine
• IUPAC传统名: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine
• 别名: 4-(1-哌啶甲基)苯硼酸频哪醇酯; 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperidine; 1-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine; 1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperidine; 4-[(Piperidin-1-yl)methyl]benzeneboronic acid, pinacol ester; 4-(1-Piperidinylmethyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 859833-22-0
• MDL号: MFCD08271932
• PubChem SID: 162079208
• PubChem CID: 18525779

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2578548
• LogD (pH = 7.4): 3.0102358
• Log P: 4.5092
• 摩尔折射率: 86.3978 cm^3
• 极化性: 35.8688 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 63 - 65°C; 68-71°C
• 疏水性(logP): 4.697

安全信息

• 保存注意事项: Corrosive
• TSCA收录: 否

产品相关信息

• 纯度: 95%; 97%