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

• ChemBase编号: 768408
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: C(=O)(c1cnc(c2c(F)cccc2OC)cc1)N1CCOCC1
• Canonical SMILES: COc1cccc(c1c1ccc(cn1)C(=O)N1CCOCC1)F
• InChI: InChI=1S/C17H17FN2O3/c1-22-15-4-2-3-13(18)16(15)14-6-5-12(11-19-14)17(21)20-7-9-23-10-8-20/h2-6,11H,7-10H2,1H3
• InChIKey: MBKSDRNKTFPZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[6-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonyl]morpholine
• 别名: 4-{[6-(2-fluoro-6-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): 1.8531443
• LogD (pH = 7.4): 1.8531713
• Log P: 1.8531717
• 摩尔折射率: 83.2912 cm^3
• 极化性: 32.734303 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: 0.74
• LOG S: -2.14
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3