tert-butyl (3S)-3-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

• ChemBase编号: 805478
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: O=C(N1CCN[C@H](C1)c1ccccc1OC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-9-8-20-12(10-21)11-6-4-5-7-13(11)23-16(17,18)19/h4-7,12,20H,8-10H2,1-3H3/t12-/m1/s1
• InChIKey: IEGBGMQIGAZVTR-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• 别名: (S)-3-(2-TRIFLUOROMETHOXY-PHENYL)-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): 2.7002592
• LogD (pH = 7.4): 3.7143712
• Log P: 3.769738
• 摩尔折射率: 77.797 cm^3
• 极化性: 31.448454 Å^3
• 极化表面积: 50.8 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%