2-(piperidin-1-yl)-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine

• ChemBase编号: 800730
• 分子式: C16H26BN3O2
• 平均质量: 303.20754
• 单一同位素质量: 303.21180749
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(nc1)N1CCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)10-13-11-18-14(19-12-13)20-8-6-5-7-9-20/h11-12H,5-10H2,1-4H3
• InChIKey: JVJSXJVCPGQHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• IUPAC传统名: 2-(piperidin-1-yl)-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• 别名: 2-[2-(PIPERIDIN-1YL)PYRIMIDIN-5-YLMETHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3880281
• LogD (pH = 7.4): 3.3894815
• Log P: 3.3895
• 摩尔折射率: 83.895 cm^3
• 极化性: 33.68573 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%