tert-butyl (3S)-3-{[4-(trifluoromethoxy)phenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 805794
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C(N1CCN[C@H](C1)Cc1ccc(cc1)OC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O3/c1-16(2,3)25-15(23)22-9-8-21-13(11-22)10-12-4-6-14(7-5-12)24-17(18,19)20/h4-7,13,21H,8-11H2,1-3H3/t13-/m0/s1
• InChIKey: GVJAKRSIPWCYTJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-{[4-(trifluoromethoxy)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-{[4-(trifluoromethoxy)phenyl]methyl}piperazine-1-carboxylate
• 别名: (S)-3-(4-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): 2.0107672
• LogD (pH = 7.4): 3.6630354
• Log P: 4.058399
• 摩尔折射率: 82.552 cm^3
• 极化性: 33.265438 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%