4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 830661
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)15-3-1-2-13(10-15)11-16-12-22(8-9-26-16)17(24)14-4-6-23(25)7-5-14/h1-7,10,16H,8-9,11-12H2
• InChIKey: UNLNMFYHBRRFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-1-ium-1-olate
• 别名: 4-(1-oxidoisonicotinoyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5256542
• LogD (pH = 7.4): 1.5256582
• Log P: 1.5256582
• 摩尔折射率: 90.1712 cm^3
• 极化性: 32.66989 Å^3
• 极化表面积: 56.48 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: 3.11
• LOG S: -4.9
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 3