1-(2-phenoxyethyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine

• ChemBase编号: 410674
• 分子式: C16H23F3N2O
• 平均质量: 316.3618296
• 单一同位素质量: 316.17624803
• SMILES: C(C(CN1CCN(CC1)CCOc1ccccc1)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C16H23F3N2O/c1-14(16(17,18)19)13-21-9-7-20(8-10-21)11-12-22-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
• InChIKey: OFBYFPMSMNVVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine
• 别名: 1-(2-phenoxyethyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine

理论计算性质

JChem

• LogD (pH = 5.5): 0.6746364
• LogD (pH = 7.4): 2.441776
• Log P: 3.0982633
• 摩尔折射率: 81.1155 cm^3
• 极化性: 30.91141 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.74
• LOG S: -2.84
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0