1-(2-chlorophenyl)-4-(3-hydroxybenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 350702
• 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)c2cc(O)ccc2)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CC(=O)N(CC1C)c1ccccc1Cl
• InChI: InChI=1S/C18H17ClN2O3/c1-12-10-21(16-8-3-2-7-15(16)19)17(23)11-20(12)18(24)13-5-4-6-14(22)9-13/h2-9,12,22H,10-11H2,1H3
• InChIKey: GELITRKMVSENPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-(3-hydroxybenzoyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-(3-hydroxybenzoyl)-5-methylpiperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-(3-hydroxybenzoyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.815411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5929103
• LogD (pH = 7.4): 2.5768528
• Log P: 2.593119
• 摩尔折射率: 91.6431 cm^3
• 极化性: 34.943104 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