2-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]benzonitrile

• ChemBase编号: 376808
• 分子式: C20H19F3N2O
• 平均质量: 360.3728696
• 单一同位素质量: 360.1449479
• SMILES: C(c1cc(CC2OCCN(Cc3c(C#N)cccc3)C2)ccc1)(F)(F)F
• Canonical SMILES: N#Cc1ccccc1CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O/c21-20(22,23)18-7-3-4-15(10-18)11-19-14-25(8-9-26-19)13-17-6-2-1-5-16(17)12-24/h1-7,10,19H,8-9,11,13-14H2
• InChIKey: YJRUYVCQXDRIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]benzonitrile
• 别名: 2-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8151083
• LogD (pH = 7.4): 4.4822836
• Log P: 4.5029883
• 摩尔折射率: 94.4083 cm^3
• 极化性: 35.182064 Å^3
• 极化表面积: 36.26 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.91
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 5