4-{2-[3-fluoro-5-(trifluoromethyl)phenyl]pyridine-4-carbonyl}morpholine

• ChemBase编号: 443061
• 分子式: C17H14F4N2O2
• 平均质量: 354.2988728
• 单一同位素质量: 354.09914058
• SMILES: C(=O)(N1CCOCC1)c1cc(c2cc(C(F)(F)F)cc(c2)F)ncc1
• Canonical SMILES: Fc1cc(cc(c1)C(F)(F)F)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H14F4N2O2/c18-14-8-12(7-13(10-14)17(19,20)21)15-9-11(1-2-22-15)16(24)23-3-5-25-6-4-23/h1-2,7-10H,3-6H2
• InChIKey: CGBZDJRARYUEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-fluoro-5-(trifluoromethyl)phenyl]pyridine-4-carbonyl}morpholine
• IUPAC传统名: 4-{2-[3-fluoro-5-(trifluoromethyl)phenyl]pyridine-4-carbonyl}morpholine
• 别名: 4-{2-[3-fluoro-5-(trifluoromethyl)phenyl]isonicotinoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.888212
• LogD (pH = 7.4): 2.8886855
• Log P: 2.8886914
• 摩尔折射率: 82.8017 cm^3
• 极化性: 31.356562 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3