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

• ChemBase编号: 452291
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: n1c(c2c(cc(cc2)C)C)ccc(CN2CCOCC2)c1
• Canonical SMILES: Cc1ccc(c(c1)C)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C18H22N2O/c1-14-3-5-17(15(2)11-14)18-6-4-16(12-19-18)13-20-7-9-21-10-8-20/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: WMGBFFUPGISRNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.301336
• LogD (pH = 7.4): 3.4571562
• Log P: 3.5383883
• 摩尔折射率: 86.3649 cm^3
• 极化性: 34.67566 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