1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 807359
• 分子式: C16H24BN3O4
• 平均质量: 333.19046
• 单一同位素质量: 333.18598666
• SMILES: C1(CCN(CC1)c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H24BN3O4/c1-15(2)16(3,4)24-17(23-15)12-9-18-14(19-10-12)20-7-5-11(6-8-20)13(21)22/h9-11H,5-8H2,1-4H3,(H,21,22)
• InChIKey: RCLCRCIKUURQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• 别名: 1-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIMIDIN-2-YL]-PIPERIDINE-4-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.4286351
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6574842
• LogD (pH = 7.4): -0.75177526
• Log P: 2.558009
• 摩尔折射率: 85.1339 cm^3
• 极化性: 34.229156 Å^3
• 极化表面积: 84.78 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%