2-{4-[6-(trifluoromethyl)pyridine-3-carbonyl]morpholin-3-yl}acetic acid

• ChemBase编号: 479134
• 分子式: C13H13F3N2O4
• 平均质量: 318.2485296
• 单一同位素质量: 318.08274157
• SMILES: N1(C(=O)c2cnc(C(F)(F)F)cc2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N2O4/c14-13(15,16)10-2-1-8(6-17-10)12(21)18-3-4-22-7-9(18)5-11(19)20/h1-2,6,9H,3-5,7H2,(H,19,20)
• InChIKey: PABNKXXVDUODHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(trifluoromethyl)pyridine-3-carbonyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[6-(trifluoromethyl)pyridine-3-carbonyl]morpholin-3-yl}acetic acid
• 别名: (4-{[6-(trifluoromethyl)-3-pyridinyl]carbonyl}-3-morpholinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5053413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1132679
• LogD (pH = 7.4): -2.5003357
• Log P: 0.8735273
• 摩尔折射率: 67.9033 cm^3
• 极化性: 25.297949 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.65
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3