tert-butyl 4-[(2-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 290288
• 分子式: C16H22BrFN2O2
• 平均质量: 373.2604832
• 单一同位素质量: 372.08486817
• SMILES: O=C(N1CCN(Cc2ccc(F)cc2Br)CC1)OC(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)Br)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: FMBAGTCXKXRCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(2-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(2-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylate
• 别名: tert-Butyl 4-(2-bromo-4-fluorobenzyl)piperazine-1-carboxylate

登记号

• CAS号: 460094-96-6
• PubChem SID: 180675819
• PubChem CID: 20754659

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3958235
• LogD (pH = 7.4): 3.570609
• Log P: 3.5733619
• 摩尔折射率: 88.1904 cm^3
• 极化性: 33.95587 Å^3
• 极化表面积: 32.78 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+%