4-{5-methyl-4-[2-(2-methylphenoxy)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 367411
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)CN(C(=O)COc2c(C)cccc2)C(C1)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)COc1ccccc1C
• InChI: InChI=1S/C21H21N3O3/c1-15-5-3-4-6-19(15)27-14-21(26)23-13-20(25)24(12-16(23)2)18-9-7-17(11-22)8-10-18/h3-10,16H,12-14H2,1-2H3
• InChIKey: DIPDCJUSJRHRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4-[2-(2-methylphenoxy)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{5-methyl-4-[2-(2-methylphenoxy)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{5-methyl-4-[(2-methylphenoxy)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.258404
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3248863
• LogD (pH = 7.4): 2.3248863
• Log P: 2.3248863
• 摩尔折射率: 100.9118 cm^3
• 极化性: 38.764984 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: 2.75
• LOG S: -4.46
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4