4-{2-oxo-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 624543
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CN(C(=O)CCCN2C(=O)CCC2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H22N4O3/c20-13-15-5-7-16(8-6-15)23-12-11-22(14-19(23)26)18(25)4-2-10-21-9-1-3-17(21)24/h5-8H,1-4,9-12,14H2
• InChIKey: MVJCJVKJGZJWSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301013
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25094405
• LogD (pH = 7.4): -0.25094396
• Log P: -0.25094396
• 摩尔折射率: 95.5396 cm^3
• 极化性: 36.449196 Å^3
• 极化表面积: 84.72 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: 0.25
• LOG S: -3.57
• 极化表面积: 84.72 Å^2
• 可自由旋转的化学键: 5