4-[1-(2-fluorophenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 594156
• 分子式: C16H20F4N2O
• 平均质量: 332.3364128
• 单一同位素质量: 332.15117615
• SMILES: C(C1CN(C2CCN(c3c(F)cccc3)CC2)CCO1)(F)(F)F
• Canonical SMILES: Fc1ccccc1N1CCC(CC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O/c17-13-3-1-2-4-14(13)21-7-5-12(6-8-21)22-9-10-23-15(11-22)16(18,19)20/h1-4,12,15H,5-11H2
• InChIKey: GMRKQPQTMSCPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[1-(2-fluorophenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[1-(2-fluorophenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.982903
• LogD (pH = 7.4): 2.9926167
• Log P: 3.0471606
• 摩尔折射率: 80.3489 cm^3
• 极化性: 29.655842 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.32
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3