4-({6-[3-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)morpholine

• ChemBase编号: 823059
• 分子式: C17H16F4N2O
• 平均质量: 340.3153528
• 单一同位素质量: 340.11987602
• SMILES: C(c1cc(c2ncc(CN3CCOCC3)cc2)cc(c1)F)(F)(F)F
• Canonical SMILES: Fc1cc(cc(c1)C(F)(F)F)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C17H16F4N2O/c18-15-8-13(7-14(9-15)17(19,20)21)16-2-1-12(10-22-16)11-23-3-5-24-6-4-23/h1-2,7-10H,3-6,11H2
• InChIKey: DWXQPLVDFQODAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-[3-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({6-[3-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)morpholine
• 别名: 4-({6-[3-fluoro-5-(trifluoromethyl)phenyl]pyridin-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3085752
• LogD (pH = 7.4): 3.4532945
• Log P: 3.532096
• 摩尔折射率: 82.4726 cm^3
• 极化性: 31.758482 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: 2.42
• LOG S: -2.74
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4