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

• ChemBase编号: 360037
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(N2CC(c3ccc(cc3)F)OCC2)c(C(=O)OCC)cccn1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2O3/c1-2-23-18(22)15-4-3-9-20-17(15)21-10-11-24-16(12-21)13-5-7-14(19)8-6-13/h3-9,16H,2,10-12H2,1H3
• InChIKey: GDYMZDIYWHGEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[2-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[2-(4-fluorophenyl)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): 3.459942
• LogD (pH = 7.4): 3.5258873
• Log P: 3.5268013
• 摩尔折射率: 88.9908 cm^3
• 极化性: 33.44531 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: 2.97
• LOG S: -4.14
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5