methyl 6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylate

• ChemBase编号: 507645
• 分子式: C12H13F3N2O3
• 平均质量: 290.2384296
• 单一同位素质量: 290.08782695
• SMILES: C(C1CN(c2ncc(C(=O)OC)cc2)CCO1)(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O3/c1-19-11(18)8-2-3-10(16-6-8)17-4-5-20-9(7-17)12(13,14)15/h2-3,6,9H,4-5,7H2,1H3
• InChIKey: QNFWCFCQGLKTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylate
• 别名: methyl 6-[2-(trifluoromethyl)morpholin-4-yl]nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2203026
• LogD (pH = 7.4): 2.2574189
• Log P: 2.2579145
• 摩尔折射率: 64.8633 cm^3
• 极化性: 23.705206 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.85
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4