3-(4-{[5-(2-cyanophenyl)furan-2-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 550771
• 分子式: C23H18N4O2
• 平均质量: 382.41462
• 单一同位素质量: 382.14297584
• SMILES: N1(C(=O)CN(Cc2oc(cc2)c2c(C#N)cccc2)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C23H18N4O2/c24-13-17-4-3-6-19(12-17)27-11-10-26(16-23(27)28)15-20-8-9-22(29-20)21-7-2-1-5-18(21)14-25/h1-9,12H,10-11,15-16H2
• InChIKey: TWDISQIJRWBVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-(2-cyanophenyl)furan-2-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 3-(4-{[5-(2-cyanophenyl)furan-2-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 2-(5-{[4-(3-cyanophenyl)-3-oxo-1-piperazinyl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 17.527391
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3897393
• LogD (pH = 7.4): 2.8486109
• Log P: 2.8591344
• 摩尔折射率: 108.9573 cm^3
• 极化性: 42.61034 Å^3
• 极化表面积: 84.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.61
• 极化表面积: 84.27 Å^2
• 可自由旋转的化学键: 4