1-{[2-(trifluoromethyl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 720598
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O/c21-20(22,23)15-6-2-1-5-14(15)13-26-11-9-19(10-12-26)18(27)24-16-7-3-4-8-17(16)25-19/h1-8,25H,9-13H2,(H,24,27)
• InChIKey: MXHALSANVRFAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(trifluoromethyl)phenyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{[2-(trifluoromethyl)phenyl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[2-(trifluoromethyl)benzyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.061309
• LogD (pH = 7.4): 2.7665474
• Log P: 3.2423382
• 摩尔折射率: 100.6329 cm^3
• 极化性: 36.2169 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.76
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3