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

• ChemBase编号: 509764
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c1(N2CCOCC2)c(CNCc2c(C(F)(F)F)cccc2)cccn1
• Canonical SMILES: FC(c1ccccc1CNCc1cccnc1N1CCOCC1)(F)F
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)16-6-2-1-4-14(16)12-22-13-15-5-3-7-23-17(15)24-8-10-25-11-9-24/h1-7,22H,8-13H2
• InChIKey: DAGFZXBXVVJHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[2-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[2-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[2-(4-morpholinyl)-3-pyridinyl]-N-[2-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7404611
• LogD (pH = 7.4): 2.5035603
• Log P: 3.4002447
• 摩尔折射率: 91.552 cm^3
• 极化性: 33.706467 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.63
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5