4-(3-chloro-5-fluorobenzoyl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 718470
• 分子式: C19H18ClFN2O2
• 平均质量: 360.8098232
• 单一同位素质量: 360.10408373
• SMILES: N1(C(=O)CN(C(=O)c2cc(cc(c2)F)Cl)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C19H18ClFN2O2/c1-12-5-13(2)7-17(6-12)23-4-3-22(11-18(23)24)19(25)14-8-15(20)10-16(21)9-14/h5-10H,3-4,11H2,1-2H3
• InChIKey: YADWRSMAQUJXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-5-fluorobenzoyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-chloro-5-fluorobenzoyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-(3-chloro-5-fluorobenzoyl)-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291276
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.649654
• LogD (pH = 7.4): 3.649654
• Log P: 3.649654
• 摩尔折射率: 95.5422 cm^3
• 极化性: 35.699863 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2