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

• ChemBase编号: 631738
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H22FN5O/c23-17-7-5-15(6-8-17)20-16(13-24-27-20)14-28-11-9-22(10-12-28)21(29)25-18-3-1-2-4-19(18)26-22/h1-8,13,26H,9-12,14H2,(H,24,27)(H,25,29)
• InChIKey: RBVKFVMQWRFPDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.96106
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.067284904
• LogD (pH = 7.4): 1.8340297
• Log P: 2.8444514
• 摩尔折射率: 113.3272 cm^3
• 极化性: 42.6177 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 2.32
• LOG S: -4.04
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 3