4-[2-(2-fluoro-4-methylphenyl)pyridine-4-carbonyl]morpholine

• ChemBase编号: 412972
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: C(=O)(N1CCOCC1)c1cc(c2c(cc(cc2)C)F)ncc1
• Canonical SMILES: Cc1ccc(c(c1)F)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H17FN2O2/c1-12-2-3-14(15(18)10-12)16-11-13(4-5-19-16)17(21)20-6-8-22-9-7-20/h2-5,10-11H,6-9H2,1H3
• InChIKey: YVRWZZHYTKDSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-fluoro-4-methylphenyl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 4-[2-(2-fluoro-4-methylphenyl)pyridine-4-carbonyl]morpholine
• 别名: 4-[2-(2-fluoro-4-methylphenyl)isonicotinoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5241685
• LogD (pH = 7.4): 2.5242631
• Log P: 2.5242643
• 摩尔折射率: 81.8692 cm^3
• 极化性: 31.960955 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.67
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2