4-{[3-(3-methoxy-6-methylpyridin-2-yl)phenyl]methyl}morpholine

• ChemBase编号: 630798
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(nc(ccc1OC)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: COc1ccc(nc1c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C18H22N2O2/c1-14-6-7-17(21-2)18(19-14)16-5-3-4-15(12-16)13-20-8-10-22-11-9-20/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: BGWGGXQYLMOXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxy-6-methylpyridin-2-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(3-methoxy-6-methylpyridin-2-yl)phenyl]methyl}morpholine
• 别名: 4-[3-(3-methoxy-6-methylpyridin-2-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9554284
• LogD (pH = 7.4): 2.358338
• Log P: 2.4852443
• 摩尔折射率: 87.3372 cm^3
• 极化性: 35.3939 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: 2.15
• LOG S: -2.2
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4