3-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]benzoic acid

• ChemBase编号: 525353
• 分子式: C15H14FN3O3
• 平均质量: 303.2883632
• 单一同位素质量: 303.10191954
• SMILES: n1c(c(cnc1c1cc(C(=O)O)ccc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H14FN3O3/c16-12-9-17-13(10-2-1-3-11(8-10)15(20)21)18-14(12)19-4-6-22-7-5-19/h1-3,8-9H,4-7H2,(H,20,21)
• InChIKey: UFSICVJDAQCYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]benzoic acid
• IUPAC传统名: 3-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]benzoic acid
• 别名: 3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1188903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0561095
• LogD (pH = 7.4): -0.5799106
• Log P: 2.144869
• 摩尔折射率: 89.4226 cm^3
• 极化性: 29.341125 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.92
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3