[6-(4-methylpiperidin-1-yl)pyridin-2-yl]boronic acid

• ChemBase编号: 804905
• 分子式: C11H17BN2O2
• 平均质量: 220.07588
• 单一同位素质量: 220.13830819
• SMILES: B(O)(O)c1nc(ccc1)N1CCC(CC1)C
• Canonical SMILES: OB(c1cccc(n1)N1CCC(CC1)C)O
• InChI: InChI=1S/C11H17BN2O2/c1-9-5-7-14(8-6-9)11-4-2-3-10(13-11)12(15)16/h2-4,9,15-16H,5-8H2,1H3
• InChIKey: RRKLGORIKSNVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(4-methylpiperidin-1-yl)pyridin-2-yl]boronic acid
• IUPAC传统名: 6-(4-methylpiperidin-1-yl)pyridin-2-ylboronic acid
• 别名: 6-(4-METHYLPIPERIDIN-1-YL)PYRIDINE-2-BORONIC ACID

理论计算性质

• Acid pKa: 8.047968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0370474
• LogD (pH = 7.4): 2.9539263
• Log P: 3.0419
• 摩尔折射率: 60.1928 cm^3
• 极化性: 24.099922 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%