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

• ChemBase编号: 319663
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N1(Cc2cc(c3cc(cnc3)OC)ccc2)CCOCC1
• Canonical SMILES: COc1cncc(c1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H20N2O2/c1-20-17-10-16(11-18-12-17)15-4-2-3-14(9-15)13-19-5-7-21-8-6-19/h2-4,9-12H,5-8,13H2,1H3
• InChIKey: OLHKDFWHODFMTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34824264
• LogD (pH = 7.4): 1.7926811
• Log P: 1.9680238
• 摩尔折射率: 83.1177 cm^3
• 极化性: 33.62394 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.57
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4