tert-butyl (2R)-2-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

• ChemBase编号: 805461
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCNC[C@H]1c1ccc(cc1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-8-20-10-13(21)11-4-6-12(7-5-11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3/t13-/m0/s1
• InChIKey: KOEWZHJZHRVSCS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-2-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-2-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• 别名: (R)-2-(4-TRIFLUOROMETHYL-PHENYL)-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): 1.2892461
• LogD (pH = 7.4): 2.8933587
• Log P: 3.216475
• 摩尔折射率: 80.7004 cm^3
• 极化性: 30.686089 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%