tert-butyl (2R)-2-{[2-(trifluoromethoxy)phenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 805786
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c(cccc1)OC(F)(F)F
• Canonical SMILES: O=C(N1CCNC[C@H]1Cc1ccccc1OC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)22-9-8-21-11-13(22)10-12-6-4-5-7-14(12)24-17(18,19)20/h4-7,13,21H,8-11H2,1-3H3/t13-/m1/s1
• InChIKey: MQHHMBQJZTVJCE-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-2-{[2-(trifluoromethoxy)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-2-{[2-(trifluoromethoxy)phenyl]methyl}piperazine-1-carboxylate
• 别名: (R)-2-(2-TRIFLUOROMETHOXY-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9843068
• LogD (pH = 7.4): 3.6457582
• Log P: 4.058399
• 摩尔折射率: 82.552 cm^3
• 极化性: 33.265575 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%