2-{4-[4-(4-fluorophenyl)-4-oxobutyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 658551
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)CN(CC1)CCCC(=O)c1ccc(cc1)F)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O2/c22-18-9-7-16(8-10-18)20(26)6-3-11-24-12-13-25(21(27)15-24)19-5-2-1-4-17(19)14-23/h1-2,4-5,7-10H,3,6,11-13,15H2
• InChIKey: RVJYAIVCNRZJTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.357613
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3778784
• LogD (pH = 7.4): 2.5490074
• Log P: 2.55169
• 摩尔折射率: 100.791 cm^3
• 极化性: 38.19447 Å^3

Provided by Chembridge

• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.09