1-(propan-2-yl)-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

• ChemBase编号: 292173
• 分子式: C19H31BN2O2
• 平均质量: 330.27264
• 单一同位素质量: 330.24785864
• SMILES: CC1(C)C(C)(C)OB(c2ccc(N3CCN(C(C)C)CC3)cc2)O1
• Canonical SMILES: CC(N1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C19H31BN2O2/c1-15(2)21-11-13-22(14-12-21)17-9-7-16(8-10-17)20-23-18(3,4)19(5,6)24-20/h7-10,15H,11-14H2,1-6H3
• InChIKey: CSORKGLMGUQQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• IUPAC传统名: 1-isopropyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• 别名: 1-Isopropyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine; 4-(4-ISOPROPYLPIPERIZINYL)PHENYLBORONIC ACID, PINACOL ESTER

登记号

• CAS号: 1073354-18-3
• MDL号: MFCD06795656
• PubChem SID: 180677704
• PubChem CID: 17750254

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9397508
• LogD (pH = 7.4): 3.7504764
• Log P: 4.7217
• 摩尔折射率: 95.3592 cm^3
• 极化性: 38.843533 Å^3
• 极化表面积: 24.94 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: 95+%; 98%