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

• ChemBase编号: 450488
• 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(Cc2cc(F)ccc2)CCNC1=O)C)c1ccncc1
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C22H23FN6O3/c1-28(14-19-26-21(27-32-19)16-5-7-24-8-6-16)20(30)12-18-22(31)25-9-10-29(18)13-15-3-2-4-17(23)11-15/h2-8,11,18H,9-10,12-14H2,1H3,(H,25,31)
• InChIKey: RYCZLRXJRGILDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.181119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8225726
• LogD (pH = 7.4): 1.2405868
• Log P: 1.2496477
• 摩尔折射率: 125.6064 cm^3
• 极化性: 43.920025 Å^3
• 极化表面积: 104.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.18
• 极化表面积: 104.46 Å^2