2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 421921
• 分子式: C22H23FN6O3
• 平均质量: 438.4548232
• 单一同位素质量: 438.18156685
• SMILES: n1c(noc1CN(C(=O)CC1N(Cc2c(F)cccc2)CCNC1=O)C)c1cnccc1
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C22H23FN6O3/c1-28(14-19-26-21(27-32-19)15-6-4-8-24-12-15)20(30)11-18-22(31)25-9-10-29(18)13-16-5-2-3-7-17(16)23/h2-8,12,18H,9-11,13-14H2,1H3,(H,25,31)
• InChIKey: GMEJTBCQKVLYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.180841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91130894
• LogD (pH = 7.4): 1.2433168
• Log P: 1.2496477
• 摩尔折射率: 125.6064 cm^3
• 极化性: 43.921383 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -0.91
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7