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

• ChemBase编号: 409165
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)c1c[n+]([O-])ccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)15-5-1-3-13(9-15)10-16-12-22(7-8-26-16)17(24)14-4-2-6-23(25)11-14/h1-6,9,11,16H,7-8,10,12H2
• InChIKey: WHBDTFVHASRRRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.998974
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5256556
• LogD (pH = 7.4): 1.5256582
• Log P: 1.5256582
• 摩尔折射率: 90.1712 cm^3
• 极化性: 32.670532 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: -4.81
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 3