4-(4-chloro-2-hydroxybenzoyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 578494
• 分子式: C18H16ClFN2O3
• 平均质量: 362.7826432
• 单一同位素质量: 362.08334828
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCN(C(=O)C1)Cc1ccccc1F
• InChI: InChI=1S/C18H16ClFN2O3/c19-13-5-6-14(16(23)9-13)18(25)22-8-7-21(17(24)11-22)10-12-3-1-2-4-15(12)20/h1-6,9,23H,7-8,10-11H2
• InChIKey: MCBISHCHPWBBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-2-hydroxybenzoyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(4-chloro-2-hydroxybenzoyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-(4-chloro-2-hydroxybenzoyl)-1-(2-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.4268327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0306904
• LogD (pH = 7.4): 2.75108
• Log P: 3.0357606
• 摩尔折射率: 92.2757 cm^3
• 极化性: 34.68063 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.27
• LOG S: -3.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3