4-[6-(5-fluoro-2-methoxyphenyl)pyridine-3-carbonyl]morpholine

• ChemBase编号: 330798
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: C(=O)(c1cnc(c2c(ccc(c2)F)OC)cc1)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)C(=O)N1CCOCC1)F
• InChI: InChI=1S/C17H17FN2O3/c1-22-16-5-3-13(18)10-14(16)15-4-2-12(11-19-15)17(21)20-6-8-23-9-7-20/h2-5,10-11H,6-9H2,1H3
• InChIKey: IRLZDBRXRBUMPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(5-fluoro-2-methoxyphenyl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[6-(5-fluoro-2-methoxyphenyl)pyridine-3-carbonyl]morpholine
• 别名: 4-{[6-(5-fluoro-2-methoxyphenyl)pyridin-3-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8529929
• LogD (pH = 7.4): 1.8531694
• Log P: 1.8531717
• 摩尔折射率: 83.2912 cm^3
• 极化性: 32.73003 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 0.28
• LOG S: -3.06
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3