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

• ChemBase编号: 804207
• 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)N1CCCCC1C
• Canonical SMILES: CC1CCCCN1c1ncc(nc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H26BN3O2/c1-12-8-6-7-9-20(12)14-11-18-13(10-19-14)17-21-15(2,3)16(4,5)22-17/h10-12H,6-9H2,1-5H3
• InChIKey: PNGWNLUJCDMDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpiperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
• IUPAC传统名: 2-(2-methylpiperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
• 别名: 5-(2-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): 4.073191
• LogD (pH = 7.4): 4.0731997
• Log P: 4.0732
• 摩尔折射率: 83.0157 cm^3
• 极化性: 33.673656 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%