1-[4-(trifluoromethyl)pyridin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 438405
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1cc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O/c19-18(20,21)12-5-8-22-15(11-12)25-9-6-17(7-10-25)16(26)23-13-3-1-2-4-14(13)24-17/h1-5,8,11,24H,6-7,9-10H2,(H,23,26)
• InChIKey: HUPMKBBELDVJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(trifluoromethyl)pyridin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[4-(trifluoromethyl)pyridin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[4-(trifluoromethyl)-2-pyridinyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1319625
• LogD (pH = 7.4): 2.764616
• Log P: 2.7857704
• 摩尔折射率: 94.6754 cm^3
• 极化性: 33.195427 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.41
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 2