1-methyl-4-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine

• ChemBase编号: 804195
• 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)c1nc(ccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)13-7-6-8-14(18-13)20-11-9-19(5)10-12-20/h6-8H,9-12H2,1-5H3
• InChIKey: KBTSSYBAAQRNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-methyl-4-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• 别名: 6-(4-METHYLPIPERAZIN-1-YL)PYRIDINE-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): 2.0793717
• LogD (pH = 7.4): 3.712193
• Log P: 4.0514
• 摩尔折射率: 84.6619 cm^3
• 极化性: 34.251858 Å^3
• 极化表面积: 37.83 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%