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

• ChemBase编号: 680273
• 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)CCc2cc(OC)ccc2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H21N3O3/c1-27-19-4-2-3-16(13-19)7-10-20(25)23-11-12-24(21(26)15-23)18-8-5-17(14-22)6-9-18/h2-6,8-9,13H,7,10-12,15H2,1H3
• InChIKey: HDBDTYIWGJPMOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301007
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9992235
• LogD (pH = 7.4): 1.9992236
• Log P: 1.9992236
• 摩尔折射率: 101.2758 cm^3
• 极化性: 38.83834 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: 2.48
• LOG S: -4.23
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 5