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

• ChemBase编号: 705477
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: N1(C(=O)CN(C(=O)COc2cc(Cl)ccc2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)COc1cccc(c1)Cl
• InChI: InChI=1S/C19H16ClN3O3/c20-15-2-1-3-17(10-15)26-13-19(25)22-8-9-23(18(24)12-22)16-6-4-14(11-21)5-7-16/h1-7,10H,8-9,12-13H2
• InChIKey: XJMSLZPSKKPFDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.271138
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9989346
• LogD (pH = 7.4): 1.9989345
• Log P: 1.9989346
• 摩尔折射率: 96.2566 cm^3
• 极化性: 37.06191 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: 2.62
• LOG S: -4.4
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4