tert-butyl 4-[4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 290776
• 分子式: C21H34BN3O4
• 平均质量: 403.32336
• 单一同位素质量: 403.26423698
• SMILES: O=C(N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)c(C)c2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(c(c1)C)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H34BN3O4/c1-15-13-17(23-14-16(15)22-28-20(5,6)21(7,8)29-22)24-9-11-25(12-10-24)18(26)27-19(2,3)4/h13-14H,9-12H2,1-8H3
• InChIKey: CQYHKQXSKLVNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• 别名: tert-Butyl 4-(4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate

登记号

• CAS号: 1073355-13-1
• PubChem SID: 180676307
• PubChem CID: 46739051

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8233862
• LogD (pH = 7.4): 4.555404
• Log P: 4.5825
• 摩尔折射率: 109.09 cm^3
• 极化性: 43.760166 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%