4-{[6-(5-fluoro-2-methylphenyl)pyridin-3-yl]methyl}morpholine

• ChemBase编号: 600394
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: c1(c2ncc(CN3CCOCC3)cc2)c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1ccc(cn1)CN1CCOCC1)C
• InChI: InChI=1S/C17H19FN2O/c1-13-2-4-15(18)10-16(13)17-5-3-14(11-19-17)12-20-6-8-21-9-7-20/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: IYYKVUVUDWNTGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9410421
• LogD (pH = 7.4): 3.0883067
• Log P: 3.1676688
• 摩尔折射率: 81.5401 cm^3
• 极化性: 32.492397 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.05
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3