{[2-(morpholin-4-yl)pyridin-3-yl]methyl}(4,4,4-trifluorobutyl)amine

• ChemBase编号: 744409
• 分子式: C14H20F3N3O
• 平均质量: 303.3233096
• 单一同位素质量: 303.15584694
• SMILES: c1(N2CCOCC2)c(CNCCCC(F)(F)F)cccn1
• Canonical SMILES: FC(CCCNCc1cccnc1N1CCOCC1)(F)F
• InChI: InChI=1S/C14H20F3N3O/c15-14(16,17)4-2-5-18-11-12-3-1-6-19-13(12)20-7-9-21-10-8-20/h1,3,6,18H,2,4-5,7-11H2
• InChIKey: NYFWOCQTNSSKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}(4,4,4-trifluorobutyl)amine
• IUPAC传统名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}(4,4,4-trifluorobutyl)amine
• 别名: 4,4,4-trifluoro-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84235454
• LogD (pH = 7.4): 0.50607836
• Log P: 2.3119838
• 摩尔折射率: 75.6226 cm^3
• 极化性: 27.903168 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.99
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6