2-[2-oxo-4-(1-phenylcyclopentanecarbonyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 333383
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)CN(C(=O)C2(c3ccccc3)CCCC2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c24-16-18-8-4-5-11-20(18)26-15-14-25(17-21(26)27)22(28)23(12-6-7-13-23)19-9-2-1-3-10-19/h1-5,8-11H,6-7,12-15,17H2
• InChIKey: ANZXNUNWOUPTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-4-(1-phenylcyclopentanecarbonyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[2-oxo-4-(1-phenylcyclopentanecarbonyl)piperazin-1-yl]benzonitrile
• 别名: 2-{2-oxo-4-[(1-phenylcyclopentyl)carbonyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.2697115
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2367382
• LogD (pH = 7.4): 3.2367382
• Log P: 3.2367382
• 摩尔折射率: 106.6869 cm^3
• 极化性: 41.1134 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.97
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3