4-[1-(3,4-difluorophenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 830554
• 分子式: C16H19F5N2O
• 平均质量: 350.326876
• 单一同位素质量: 350.14175434
• SMILES: C(C1CN(C2CCN(c3cc(c(cc3)F)F)CC2)CCO1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1F)N1CCC(CC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H19F5N2O/c17-13-2-1-12(9-14(13)18)22-5-3-11(4-6-22)23-7-8-24-15(10-23)16(19,20)21/h1-2,9,11,15H,3-8,10H2
• InChIKey: YXASIYZAMFBAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-difluorophenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[1-(3,4-difluorophenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[1-(3,4-difluorophenyl)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): 2.0784912
• LogD (pH = 7.4): 3.1289191
• Log P: 3.1898625
• 摩尔折射率: 80.5653 cm^3
• 极化性: 29.491142 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: 3.16
• LOG S: -3.44
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3