tert-butyl (2R)-2-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxylate

• ChemBase编号: 806149
• 分子式: C17H20F6N2O2
• 平均质量: 398.3433192
• 单一同位素质量: 398.14289721
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(N1CCNC[C@H]1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H20F6N2O2/c1-15(2,3)27-14(26)25-5-4-24-9-13(25)10-6-11(16(18,19)20)8-12(7-10)17(21,22)23/h6-8,13,24H,4-5,9H2,1-3H3/t13-/m0/s1
• InChIKey: OTTLKCNCKQALCS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-2-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-2-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxylate
• 别名: (R)-2-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-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): 2.2700841
• LogD (pH = 7.4): 3.8249767
• Log P: 4.094323
• 摩尔折射率: 86.6741 cm^3
• 极化性: 32.0972 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%