{4-[1-(piperidin-1-yl)ethyl]phenyl}boronic acid

• ChemBase编号: 307434
• 分子式: C13H20BNO2
• 平均质量: 233.1144
• 单一同位素质量: 233.15870929
• SMILES: N1(C(c2ccc(B(O)O)cc2)C)CCCCC1
• Canonical SMILES: OB(c1ccc(cc1)C(N1CCCCC1)C)O
• InChI: InChI=1S/C13H20BNO2/c1-11(15-9-3-2-4-10-15)12-5-7-13(8-6-12)14(16)17/h5-8,11,16-17H,2-4,9-10H2,1H3
• InChIKey: AAVZQQFWPJUBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(piperidin-1-yl)ethyl]phenyl}boronic acid
• IUPAC传统名: 4-[1-(piperidin-1-yl)ethyl]phenylboronic acid
• 别名: [4-(1-piperidin-1-ylethyl)phenyl]boronic acid

登记号

• CAS号: 1287753-40-5
• MDL号: MFCD08059977

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7512765
• LogD (pH = 7.4): 0.8894861
• Log P: 1.6923723
• 摩尔折射率: 65.707 cm^3
• 极化性: 27.22895 Å^3
• 极化表面积: 43.7 Å^2