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

• ChemBase编号: 431951
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: C(=O)(c1c(c(Cl)ccc1)F)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C20H20ClFN2O2/c1-13-8-14(2)10-15(9-13)11-23-6-7-24(12-18(23)25)20(26)16-4-3-5-17(21)19(16)22/h3-5,8-10H,6-7,11-12H2,1-2H3
• InChIKey: GIOOIRCCDUXMPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404142
• 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: 37.56441 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: 2.58
• LOG S: -4.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3