3-{4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]phenyl}propanoic acid

• ChemBase编号: 333652
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: n1c(c(cnc1c1ccc(cc1)CCC(=O)O)F)N1CCOCC1
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H18FN3O3/c18-14-11-19-16(20-17(14)21-7-9-24-10-8-21)13-4-1-12(2-5-13)3-6-15(22)23/h1-2,4-5,11H,3,6-10H2,(H,22,23)
• InChIKey: FIEYVTHCBIFTNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3568254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5029576
• LogD (pH = 7.4): -0.10794125
• Log P: 2.5315013
• 摩尔折射率: 98.075 cm^3
• 极化性: 33.023266 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.45
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5