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

• ChemBase编号: 686516
• 分子式: C13H15F3N2O3
• 平均质量: 304.2650096
• 单一同位素质量: 304.10347701
• SMILES: c1(N2CC(C(F)(F)F)OCC2)c(C(=O)OCC)cccn1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O3/c1-2-20-12(19)9-4-3-5-17-11(9)18-6-7-21-10(8-18)13(14,15)16/h3-5,10H,2,6-8H2,1H3
• InChIKey: QNKIJJSASQHYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[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): 2.5478437
• LogD (pH = 7.4): 2.6138082
• Log P: 2.6147225
• 摩尔折射率: 69.6119 cm^3
• 极化性: 25.501593 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.97
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5