4-{4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 781253
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: C1(C(=O)N2CC(=O)N(CC2C)c2ccc(C#N)cc2)(CC1)c1ccc(cc1)F
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FN3O2/c1-15-13-26(19-8-2-16(12-24)3-9-19)20(27)14-25(15)21(28)22(10-11-22)17-4-6-18(23)7-5-17/h2-9,15H,10-11,13-14H2,1H3
• InChIKey: PVKMGDVROYCZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-(4-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-5-methyl-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.288307
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9068778
• LogD (pH = 7.4): 2.9068778
• Log P: 2.9068778
• 摩尔折射率: 102.1201 cm^3
• 极化性: 38.942753 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: 2.92
• LOG S: -4.71
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3