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

• ChemBase编号: 676755
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(C1CN(C2CCN(CC2)CCc2ccccc2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)C1CCN(CC1)CCc1ccccc1)(F)F
• InChI: InChI=1S/C18H25F3N2O/c19-18(20,21)17-14-23(12-13-24-17)16-7-10-22(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,16-17H,6-14H2
• InChIKey: VEZAVIVXGFQXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-phenylethyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[1-(2-phenylethyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[1-(2-phenylethyl)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): -0.48236156
• LogD (pH = 7.4): 1.0153985
• Log P: 3.0264728
• 摩尔折射率: 89.0016 cm^3
• 极化性: 33.796364 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.52
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5