tert-butyl 3-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

• ChemBase编号: 805488
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C(N1CCNC(C1)c1ccc(cc1)OC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-9-8-20-13(10-21)11-4-6-12(7-5-11)23-16(17,18)19/h4-7,13,20H,8-10H2,1-3H3
• InChIKey: WAPFKQVAUFCGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• 别名: 3-(4-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): 2.213644
• LogD (pH = 7.4): 3.6085794
• Log P: 3.769738
• 摩尔折射率: 77.797 cm^3
• 极化性: 31.44821 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%