2-{4-[2-(3-fluorophenoxy)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 724318
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: N1(C(=O)CN(C(=O)COc2cc(F)ccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C19H16FN3O3/c20-15-5-3-6-16(10-15)26-13-19(25)22-8-9-23(18(24)12-22)17-7-2-1-4-14(17)11-21/h1-7,10H,8-9,12-13H2
• InChIKey: PQRLVSRLOYYQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-fluorophenoxy)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(3-fluorophenoxy)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(3-fluorophenoxy)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.24266
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5375918
• LogD (pH = 7.4): 1.5375918
• Log P: 1.5375918
• 摩尔折射率: 91.6682 cm^3
• 极化性: 34.872295 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.45
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4