4-({3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl}methyl)morpholine

• ChemBase编号: 585087
• 分子式: C14H15F3N4O
• 平均质量: 312.2903096
• 单一同位素质量: 312.11979578
• SMILES: c1(nc(n[nH]1)c1cc(CN2CCOCC2)ccc1)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(n1)c1cccc(c1)CN1CCOCC1)(F)F
• InChI: InChI=1S/C14H15F3N4O/c15-14(16,17)13-18-12(19-20-13)11-3-1-2-10(8-11)9-21-4-6-22-7-5-21/h1-3,8H,4-7,9H2,(H,18,19,20)
• InChIKey: NKYVRUQOYZNCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl}methyl)morpholine
• 别名: 4-{3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzyl}morpholine

理论计算性质

JChem

• Acid pKa: 7.1801796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.562419
• LogD (pH = 7.4): 2.250898
• Log P: 2.371321
• 摩尔折射率: 87.3987 cm^3
• 极化性: 28.327185 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.68
• LOG S: -1.9
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4