ethyl 1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate

• ChemBase编号: 405891
• 分子式: C16H23FN4O3
• 平均质量: 338.3772232
• 单一同位素质量: 338.17541884
• SMILES: n1c(N2CCC(C(=O)OCC)CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C16H23FN4O3/c1-2-24-15(22)12-3-5-21(6-4-12)16-18-11-13(17)14(19-16)20-7-9-23-10-8-20/h11-12H,2-10H2,1H3
• InChIKey: DWGHQWWXEWONGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
• 别名: ethyl 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9248992
• LogD (pH = 7.4): 2.0374227
• Log P: 2.0390809
• 摩尔折射率: 89.0295 cm^3
• 极化性: 32.70814 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5