4-{4-[3-(2-methoxyphenyl)propanoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 755192
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)CN(C(=O)CCc2c(OC)cccc2)C(C1)C)c1ccc(C#N)cc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C#N
• InChI: InChI=1S/C22H23N3O3/c1-16-14-25(19-10-7-17(13-23)8-11-19)22(27)15-24(16)21(26)12-9-18-5-3-4-6-20(18)28-2/h3-8,10-11,16H,9,12,14-15H2,1-2H3
• InChIKey: ZROGUQINNHHOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(2-methoxyphenyl)propanoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[3-(2-methoxyphenyl)propanoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[3-(2-methoxyphenyl)propanoyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.289355
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4157984
• LogD (pH = 7.4): 2.4157987
• Log P: 2.4157987
• 摩尔折射率: 105.6946 cm^3
• 极化性: 40.678238 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.75
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 5