4-(4-cyclobutanecarbonyl-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 560433
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: N1(C(=O)C2CCC2)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CCC1
• InChI: InChI=1S/C16H17N3O2/c17-10-12-4-6-14(7-5-12)19-9-8-18(11-15(19)20)16(21)13-2-1-3-13/h4-7,13H,1-3,8-9,11H2
• InChIKey: BJSABYMBHGMTNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclobutanecarbonyl-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(4-cyclobutanecarbonyl-2-oxopiperazin-1-yl)benzonitrile
• 别名: 4-[4-(cyclobutylcarbonyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 15.300678
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1023511
• LogD (pH = 7.4): 1.1023512
• Log P: 1.1023512
• 摩尔折射率: 77.4899 cm^3
• 极化性: 29.690863 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.62
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2