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

• ChemBase编号: 805451
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCN[C@H](C1)c1cccc(c1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-8-7-20-13(10-21)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,13,20H,7-8,10H2,1-3H3/t13-/m1/s1
• InChIKey: IWJOMTDAZHNCEF-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• 别名: (S)-3-(3-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): 1.6870959
• LogD (pH = 7.4): 3.0638175
• Log P: 3.216475
• 摩尔折射率: 80.7004 cm^3
• 极化性: 30.686182 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%