tert-butyl (2S)-2-{[2-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 805749
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c(cccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCNC[C@@H]1Cc1ccccc1C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-8-21-11-13(22)10-12-6-4-5-7-14(12)17(18,19)20/h4-7,13,21H,8-11H2,1-3H3/t13-/m0/s1
• InChIKey: YUMAEWZSVRSOKX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-{[2-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-{[2-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
• 别名: (S)-2-(2-TRIFLUOROMETHYL-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): 1.4236282
• LogD (pH = 7.4): 3.0875611
• Log P: 3.505136
• 摩尔折射率: 85.4554 cm^3
• 极化性: 32.507595 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%