4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 609867
• 分子式: C14H15F3N4O
• 平均质量: 312.2903096
• 单一同位素质量: 312.11979578
• SMILES: n1n(cc(n1)CN1CC(C(F)(F)F)OCC1)c1ccccc1
• Canonical SMILES: FC(C1OCCN(C1)Cc1nnn(c1)c1ccccc1)(F)F
• InChI: InChI=1S/C14H15F3N4O/c15-14(16,17)13-10-20(6-7-22-13)8-11-9-21(19-18-11)12-4-2-1-3-5-12/h1-5,9,13H,6-8,10H2
• InChIKey: HJBDKDICGIYOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4741242
• LogD (pH = 7.4): 2.4971187
• Log P: 2.49742
• 摩尔折射率: 74.992 cm^3
• 极化性: 28.333452 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.07
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4