2-(4-methylpiperidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 804892
• 分子式: C17H27BN2O2
• 平均质量: 302.21948
• 单一同位素质量: 302.21655851
• SMILES: CC1(C)OB(OC1(C)C)c1nc(ccc1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1cccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H27BN2O2/c1-13-9-11-20(12-10-13)15-8-6-7-14(19-15)18-21-16(2,3)17(4,5)22-18/h6-8,13H,9-12H2,1-5H3
• InChIKey: JAHXYOLTDLHSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-(4-methylpiperidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 6-(4-METHYLPIPERIDIN-1-YL)PYRIDINE-2-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2998466
• LogD (pH = 7.4): 5.3024664
• Log P: 5.3025
• 摩尔折射率: 85.3024 cm^3
• 极化性: 34.56892 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%