ethyl 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 291154
• 分子式: C21H30BNO5
• 平均质量: 387.2776
• 单一同位素质量: 387.22170347
• SMILES: O=C(C1CN(C(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CCC1)OCC
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H30BNO5/c1-6-26-19(25)16-10-8-12-23(14-16)18(24)15-9-7-11-17(13-15)22-27-20(2,3)21(4,5)28-22/h7,9,11,13,16H,6,8,10,12,14H2,1-5H3
• InChIKey: NLVFARDMEGKIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine-3-carboxylate
• 别名: Ethyl 1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)piperidine-3-carboxylate

登记号

• CAS号: 1073355-04-0
• MDL号: MFCD09266178
• PubChem SID: 180676685
• PubChem CID: 46739036

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6149998
• LogD (pH = 7.4): 3.615
• Log P: 3.615
• 摩尔折射率: 102.3305 cm^3
• 极化性: 41.6089 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%