4-(4-chloro-2-fluorobenzoyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 820099
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: C(=O)(c1c(cc(cc1)Cl)F)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H20ClFN2O2/c1-13-3-4-15(9-14(13)2)11-23-7-8-24(12-19(23)25)20(26)17-6-5-16(21)10-18(17)22/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: FRGIFUXOTUZYPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404144
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7161686
• LogD (pH = 7.4): 3.7161686
• Log P: 3.7161686
• 摩尔折射率: 100.3772 cm^3
• 极化性: 37.543667 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3