4-{[3-(5,6-dimethylpyridin-2-yl)phenyl]methyl}morpholine

• ChemBase编号: 393606
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: n1c(c2cc(CN3CCOCC3)ccc2)ccc(c1C)C
• Canonical SMILES: Cc1nc(ccc1C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H22N2O/c1-14-6-7-18(19-15(14)2)17-5-3-4-16(12-17)13-20-8-10-21-11-9-20/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: CAHVZSHIVHGJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(5,6-dimethylpyridin-2-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(5,6-dimethylpyridin-2-yl)phenyl]methyl}morpholine
• 别名: 4-[3-(5,6-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): 1.4081677
• LogD (pH = 7.4): 2.9993305
• Log P: 3.156337
• 摩尔折射率: 85.9152 cm^3
• 极化性: 34.67647 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