4-{[3-(4,6-dimethylpyridin-2-yl)phenyl]methyl}morpholine

• ChemBase编号: 667791
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: n1c(c2cc(CN3CCOCC3)ccc2)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)nc(c1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H22N2O/c1-14-10-15(2)19-18(11-14)17-5-3-4-16(12-17)13-20-6-8-21-9-7-20/h3-5,10-12H,6-9,13H2,1-2H3
• InChIKey: RFOWQXPXBPPAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4,6-dimethylpyridin-2-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(4,6-dimethylpyridin-2-yl)phenyl]methyl}morpholine
• 别名: 4-[3-(4,6-dimethylpyridin-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): 1.2030995
• LogD (pH = 7.4): 2.9921198
• Log P: 3.156337
• 摩尔折射率: 85.9152 cm^3
• 极化性: 34.676178 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: 2.51
• LOG S: -2.4
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3