7-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 472604
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O2/c21-15-5-3-4-13(10-15)18-6-1-2-9-24(18)20(26)14-7-8-16-17(11-14)23-19(25)12-22-16/h3-5,7-8,10-11,18,22H,1-2,6,9,12H2,(H,23,25)
• InChIKey: CRZUHTKGVMAJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[2-(3-fluorophenyl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{[2-(3-fluorophenyl)piperidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.866044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4603639
• LogD (pH = 7.4): 2.4603627
• Log P: 2.460364
• 摩尔折射率: 100.0687 cm^3
• 极化性: 36.200363 Å^3
• 极化表面积: 61.44 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: 1.94
• LOG S: -3.43
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2