4-(1-phenylpiperidin-4-yl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 864379
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: C(C1CN(C2CCN(CC2)c2ccccc2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)C1CCN(CC1)c1ccccc1)(F)F
• InChI: InChI=1S/C16H21F3N2O/c17-16(18,19)15-12-21(10-11-22-15)14-6-8-20(9-7-14)13-4-2-1-3-5-13/h1-5,14-15H,6-12H2
• InChIKey: CFSUBOSAZMLVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-phenylpiperidin-4-yl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(1-phenylpiperidin-4-yl)-2-(trifluoromethyl)morpholine
• 别名: 4-(1-phenylpiperidin-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): 1.6914266
• LogD (pH = 7.4): 2.8287802
• Log P: 2.9044588
• 摩尔折射率: 80.1325 cm^3
• 极化性: 29.85638 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: 2.81
• LOG S: -2.88
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3