4-(4-chloro-2-hydroxybenzoyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 552908
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: N1(C(=O)CN(C(=O)c2c(cc(cc2)Cl)O)CC1)c1c(C)cccc1
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C18H17ClN2O3/c1-12-4-2-3-5-15(12)21-9-8-20(11-17(21)23)18(24)14-7-6-13(19)10-16(14)22/h2-7,10,22H,8-9,11H2,1H3
• InChIKey: SUBLHYJIJMDIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-2-hydroxybenzoyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(4-chloro-2-hydroxybenzoyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(4-chloro-2-hydroxybenzoyl)-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.426813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3348951
• LogD (pH = 7.4): 3.0552754
• Log P: 3.3399653
• 摩尔折射率: 92.2655 cm^3
• 极化性: 34.864597 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.45
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2