tert-butyl 3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 806150
• 分子式: C18H22F6N2O2
• 平均质量: 412.3698992
• 单一同位素质量: 412.15854727
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(N1CCNC(C1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C18H22F6N2O2/c1-16(2,3)28-15(27)26-5-4-25-14(10-26)8-11-6-12(17(19,20)21)9-13(7-11)18(22,23)24/h6-7,9,14,25H,4-5,8,10H2,1-3H3
• InChIKey: QPCHVSVWRIBRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-{[3,5-bis(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
• 别名: 3-(3,5-BIS-TRIFLUOROMETHYL-BENZYL)-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): 2.4414425
• LogD (pH = 7.4): 4.0518184
• Log P: 4.3829846
• 摩尔折射率: 91.4291 cm^3
• 极化性: 33.889942 Å^3
• 极化表面积: 41.57 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%