tert-butyl 2-[(3,4-difluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805864
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCNCC1Cc1ccc(c(c1)F)F)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-7-6-19-10-12(20)8-11-4-5-13(17)14(18)9-11/h4-5,9,12,19H,6-8,10H2,1-3H3
• InChIKey: MODDQFGBWACSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(3,4-difluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 2-[(3,4-difluorophenyl)methyl]piperazine-1-carboxylate
• 别名: 2-(3,4-DIFLUORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8011759
• LogD (pH = 7.4): 2.4747367
• Log P: 2.9126916
• 摩尔折射率: 79.9145 cm^3
• 极化性: 30.828323 Å^3
• 极化表面积: 41.57 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: 98%