4-methoxy-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine

• ChemBase编号: 804495
• 分子式: C19H28BNO4
• 平均质量: 345.24092
• 单一同位素质量: 345.21113878
• SMILES: C(=O)(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H28BNO4/c1-18(2)19(3,4)25-20(24-18)15-8-6-14(7-9-15)17(22)21-12-10-16(23-5)11-13-21/h6-9,16H,10-13H2,1-5H3
• InChIKey: NUAXBTMYKYOQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine
• IUPAC传统名: 4-methoxy-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine
• 别名: (4-METHOXYPIPERIDIN-1-YL)(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL)METHANONE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8767
• LogD (pH = 7.4): 2.8767
• Log P: 2.8767
• 摩尔折射率: 93.0604 cm^3
• 极化性: 37.844585 Å^3
• 极化表面积: 48.0 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%