2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylic acid

• ChemBase编号: 472899
• 分子式: C11H11F3N2O3
• 平均质量: 276.2118496
• 单一同位素质量: 276.07217688
• SMILES: c1(N2CC(C(F)(F)F)OCC2)c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O3/c12-11(13,14)8-6-16(4-5-19-8)9-7(10(17)18)2-1-3-15-9/h1-3,8H,4-6H2,(H,17,18)
• InChIKey: PQDKBGGBEPWGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylic acid
• 别名: 2-[2-(trifluoromethyl)morpholin-4-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4240825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2460408
• LogD (pH = 7.4): -0.6215545
• Log P: 0.2892224
• 摩尔折射率: 60.0942 cm^3
• 极化性: 21.698654 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.69
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3