4-{4-[4-(4-methoxyphenyl)butanoyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 738173
• 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)CCCc2ccc(cc2)OC)CC1)c1ccc(C#N)cc1
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C22H23N3O3/c1-28-20-11-7-17(8-12-20)3-2-4-21(26)24-13-14-25(22(27)16-24)19-9-5-18(15-23)6-10-19/h5-12H,2-4,13-14,16H2,1H3
• InChIKey: SSAOZSAWWHXDDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301014
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.443792
• LogD (pH = 7.4): 2.443792
• Log P: 2.443792
• 摩尔折射率: 105.8768 cm^3
• 极化性: 40.678165 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.68
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 6