4-({3-[6-(trifluoromethyl)pyridin-3-yl]phenyl}methyl)morpholine

• ChemBase编号: 844722
• 分子式: C17H17F3N2O
• 平均质量: 322.3248896
• 单一同位素质量: 322.12929783
• SMILES: C(c1ncc(c2cc(CN3CCOCC3)ccc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cn1)c1cccc(c1)CN1CCOCC1)(F)F
• InChI: InChI=1S/C17H17F3N2O/c18-17(19,20)16-5-4-15(11-21-16)14-3-1-2-13(10-14)12-22-6-8-23-9-7-22/h1-5,10-11H,6-9,12H2
• InChIKey: ICNUMUBQWSFGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[6-(trifluoromethyl)pyridin-3-yl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[6-(trifluoromethyl)pyridin-3-yl]phenyl}methyl)morpholine
• 别名: 4-{3-[6-(trifluoromethyl)pyridin-3-yl]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.786276
• LogD (pH = 7.4): 3.2138054
• Log P: 3.3893938
• 摩尔折射率: 82.2562 cm^3
• 极化性: 32.00796 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.11
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4