4-(3-chloro-4-hydroxybenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 582064
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H17ClN2O3/c1-12-2-5-14(6-3-12)21-9-8-20(11-17(21)23)18(24)13-4-7-16(22)15(19)10-13/h2-7,10,22H,8-9,11H2,1H3
• InChIKey: WEOOMKYQTAANPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-hydroxybenzoyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-chloro-4-hydroxybenzoyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(3-chloro-4-hydroxybenzoyl)-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 6.947825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6748655
• LogD (pH = 7.4): 2.1156938
• Log P: 2.6899652
• 摩尔折射率: 92.2655 cm^3
• 极化性: 34.875698 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: 2.01
• LOG S: -2.85
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2