4-{[3-(pyridin-2-yl)phenyl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 710571
• 分子式: C17H17F3N2O
• 平均质量: 322.3248896
• 单一同位素质量: 322.12929783
• SMILES: C(C1CN(Cc2cc(c3ncccc3)ccc2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)Cc1cccc(c1)c1ccccn1)(F)F
• InChI: InChI=1S/C17H17F3N2O/c18-17(19,20)16-12-22(8-9-23-16)11-13-4-3-5-14(10-13)15-6-1-2-7-21-15/h1-7,10,16H,8-9,11-12H2
• InChIKey: KIOPADBYYNNKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(pyridin-2-yl)phenyl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{[3-(pyridin-2-yl)phenyl]methyl}-2-(trifluoromethyl)morpholine
• 别名: 4-[3-(2-pyridinyl)benzyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• LogD (pH = 5.5): 2.8434665
• LogD (pH = 7.4): 3.5069876
• Log P: 3.5264087
• 摩尔折射率: 81.4028 cm^3
• 极化性: 32.021984 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.7
• LOG S: -2.85
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0