4-{[3-(5-fluoropyridin-2-yl)phenyl]methyl}morpholine

• ChemBase编号: 442184
• 分子式: C16H17FN2O
• 平均质量: 272.3173832
• 单一同位素质量: 272.13249139
• SMILES: n1c(c2cc(CN3CCOCC3)ccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(nc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H17FN2O/c17-15-4-5-16(18-11-15)14-3-1-2-13(10-14)12-19-6-8-20-9-7-19/h1-5,10-11H,6-9,12H2
• InChIKey: RUUOJOSOCSKCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(5-fluoropyridin-2-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(5-fluoropyridin-2-yl)phenyl]methyl}morpholine
• 别名: 4-[3-(5-fluoropyridin-2-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1546609
• LogD (pH = 7.4): 2.5116107
• Log P: 2.6542473
• 摩尔折射率: 76.4989 cm^3
• 极化性: 30.725464 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: 1.51
• LOG S: -1.47
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3