4-(1H-imidazole-5-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 482458
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: C(=O)(c1[nH]cnc1)N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cnc[nH]1)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)12-3-1-2-11(6-12)7-13-9-22(4-5-24-13)15(23)14-8-20-10-21-14/h1-3,6,8,10,13H,4-5,7,9H2,(H,20,21)
• InChIKey: GJFWADMYFMWYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazole-5-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(3H-imidazole-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(1H-imidazol-5-ylcarbonyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.442417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6619141
• LogD (pH = 7.4): 1.7990447
• Log P: 1.8050188
• 摩尔折射率: 81.8481 cm^3
• 极化性: 29.939331 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.63
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3