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

• ChemBase编号: 236487
• 分子式: C19H31BN2O3
• 平均质量: 346.27204
• 单一同位素质量: 346.24277326
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)OCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H31BN2O3/c1-18(2)19(3,4)25-20(24-18)16-6-8-17(9-7-16)23-15-14-22-12-10-21(5)11-13-22/h6-9H,10-15H2,1-5H3
• InChIKey: WSCWCKAPDGWCOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09746225
• PubChem SID: 164292397
• PubChem CID: 53440265

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7482225
• LogD (pH = 7.4): 2.555125
• Log P: 3.4281
• 摩尔折射率: 96.2455 cm^3
• 极化性: 39.896645 Å^3
• 极化表面积: 34.17 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): 2.818

产品相关信息

• 纯度: 95%