3-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-5-fluorobenzonitrile

• ChemBase编号: 623524
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H20FN3O2/c1-14-5-15(2)7-17(6-14)12-24-3-4-25(13-20(24)26)21(27)18-8-16(11-23)9-19(22)10-18/h5-10H,3-4,12-13H2,1-2H3
• InChIKey: VYCUZKPWWIBTDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-5-fluorobenzonitrile
• IUPAC传统名: 3-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-5-fluorobenzonitrile
• 别名: 3-{[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]carbonyl}-5-fluorobenzonitrile

理论计算性质

JChem

• Acid pKa: 18.404205
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9682202
• LogD (pH = 7.4): 2.9682202
• Log P: 2.9682202
• 摩尔折射率: 101.294 cm^3
• 极化性: 37.477062 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: 1.68
• LOG S: -3.56
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3