4-[3-carboxy-6-(4-fluorophenyl)pyridin-2-yl]morpholine-2-carboxylic acid

• ChemBase编号: 773695
• 分子式: C17H15FN2O5
• 平均质量: 346.3098032
• 单一同位素质量: 346.09649981
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccc(cc1)F)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)c1nc(ccc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN2O5/c18-11-3-1-10(2-4-11)13-6-5-12(16(21)22)15(19-13)20-7-8-25-14(9-20)17(23)24/h1-6,14H,7-9H2,(H,21,22)(H,23,24)
• InChIKey: QVBOQWGQNYKDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-carboxy-6-(4-fluorophenyl)pyridin-2-yl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[3-carboxy-6-(4-fluorophenyl)pyridin-2-yl]morpholine-2-carboxylic acid
• 别名: 4-[3-carboxy-6-(4-fluorophenyl)-2-pyridinyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.597486
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1352155
• LogD (pH = 7.4): -3.647473
• Log P: 0.9674292
• 摩尔折射率: 85.7844 cm^3
• 极化性: 33.281536 Å^3
• 极化表面积: 99.96 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: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.25
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 4