4-methyl-1-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine

• ChemBase编号: 236484
• 分子式: C20H32BNO3
• 平均质量: 345.28398
• 单一同位素质量: 345.24752429
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(OCCN2CCC(CC2)C)ccc1
• Canonical SMILES: CC1CCN(CC1)CCOc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H32BNO3/c1-16-9-11-22(12-10-16)13-14-23-18-8-6-7-17(15-18)21-24-19(2,3)20(4,5)25-21/h6-8,15-16H,9-14H2,1-5H3
• InChIKey: HOYXWNQGZKBUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine
• IUPAC传统名: 4-methyl-1-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine
• 别名: 4-methyl-1-{2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine

登记号

• MDL号: MFCD22369821
• PubChem SID: 164292394
• PubChem CID: 71755723

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4233359
• LogD (pH = 7.4): 3.1742644
• Log P: 4.6792
• 摩尔折射率: 96.886 cm^3
• 极化性: 40.216446 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.31

产品相关信息

• 纯度: 95%