2-{4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 503332
• 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)C(c2ccc(cc2)Cl)O)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)C(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C19H16ClN3O3/c20-15-7-5-13(6-8-15)18(25)19(26)22-9-10-23(17(24)12-22)16-4-2-1-3-14(16)11-21/h1-8,18,25H,9-10,12H2
• InChIKey: PKMSPHAQPZYHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.407787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6012123
• LogD (pH = 7.4): 1.6012081
• Log P: 1.6012124
• 摩尔折射率: 96.3546 cm^3
• 极化性: 36.998764 Å^3
• 极化表面积: 84.64 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.87
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 3