4-{[6-(2,6-dimethoxyphenyl)pyridin-3-yl]methyl}morpholine

• ChemBase编号: 337870
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c2ncc(CN3CCOCC3)cc2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc(cn1)CN1CCOCC1)OC
• InChI: InChI=1S/C18H22N2O3/c1-21-16-4-3-5-17(22-2)18(16)15-7-6-14(12-19-15)13-20-8-10-23-11-9-20/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: YZYGMEDCSXSQBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0169901
• LogD (pH = 7.4): 2.124913
• Log P: 2.1962028
• 摩尔折射率: 89.2089 cm^3
• 极化性: 36.125397 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.17
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5