2-(piperidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase编号: 802046
• 分子式: C15H24BN3O2
• 平均质量: 289.18096
• 单一同位素质量: 289.19615742
• SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)N1CCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)N1CCCCC1
• InChI: InChI=1S/C15H24BN3O2/c1-14(2)15(3,4)21-16(20-14)12-8-9-17-13(18-12)19-10-6-5-7-11-19/h8-9H,5-7,10-11H2,1-4H3
• InChIKey: OWIIVMHYKNCQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 2-(piperidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 2-(PIPERIDIN-1-YL)PYRIMIDIN-4-YLBORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1323867
• LogD (pH = 7.4): 4.1324
• Log P: 4.1324
• 摩尔折射率: 79.2075 cm^3
• 极化性: 31.837004 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%