2-(3-methylpiperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine

• ChemBase编号: 804206
• 分子式: C16H26BN3O2
• 平均质量: 303.20754
• 单一同位素质量: 303.21180749
• SMILES: CC1(C)OB(OC1(C)C)c1cnc(cn1)N1CCCC(C1)C
• Canonical SMILES: CC1CCCN(C1)c1ncc(nc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H26BN3O2/c1-12-7-6-8-20(11-12)14-10-18-13(9-19-14)17-21-15(2,3)16(4,5)22-17/h9-10,12H,6-8,11H2,1-5H3
• InChIKey: XRJJHNCVOKFVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylpiperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
• IUPAC传统名: 2-(3-methylpiperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
• 别名: 5-(3-METHYLPIPERIDIN-1-YL)PYRAZINE-2-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0628905
• LogD (pH = 7.4): 4.0629
• Log P: 4.0629
• 摩尔折射率: 83.0685 cm^3
• 极化性: 33.673744 Å^3
• 极化表面积: 47.48 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%