1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 815335
• 分子式: C18H26BNO4
• 平均质量: 331.21434
• 单一同位素质量: 331.19548872
• SMILES: C(=O)(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-7-5-13(6-8-14)16(22)20-11-9-15(21)10-12-20/h5-8,15,21H,9-12H2,1-4H3
• InChIKey: UUNBOIYXDIBZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-4-ol
• 别名: (4-hydroxypiperidin-1-yl)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone

登记号

• CAS号: 1100094-82-3

理论计算性质

• Acid pKa: 15.177556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2984
• LogD (pH = 7.4): 2.2984
• Log P: 2.2984
• 摩尔折射率: 88.3092 cm^3
• 极化性: 35.93286 Å^3
• 极化表面积: 59.0 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%