tert-butyl 4-(3-bromo-5-methylpyridin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 290582
• 分子式: C15H22BrN3O2
• 平均质量: 356.25808
• 单一同位素质量: 355.08953896
• SMILES: O=C(N1CCN(c2ncc(C)cc2Br)CC1)OC(C)(C)C
• Canonical SMILES: Cc1cnc(c(c1)Br)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22BrN3O2/c1-11-9-12(16)13(17-10-11)18-5-7-19(8-6-18)14(20)21-15(2,3)4/h9-10H,5-8H2,1-4H3
• InChIKey: RTNRNZIQONRTPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(3-bromo-5-methylpyridin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(3-bromo-5-methylpyridin-2-yl)piperazine-1-carboxylate
• 别名: tert-Butyl 4-(3-bromo-5-methylpyridin-2-yl)piperazine-1-carboxylate

登记号

• CAS号: 1187386-02-2
• PubChem SID: 180676113
• PubChem CID: 46739809

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3153045
• LogD (pH = 7.4): 3.4848177
• Log P: 3.4875135
• 摩尔折射率: 87.0577 cm^3
• 极化性: 32.917503 Å^3
• 极化表面积: 45.67 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+%