4-(2,3-dihydroxybenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 542196
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: C(=O)(c1c(c(O)ccc1)O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(c1O)O
• InChI: InChI=1S/C18H18N2O4/c1-12-5-7-13(8-6-12)20-10-9-19(11-16(20)22)18(24)14-3-2-4-15(21)17(14)23/h2-8,21,23H,9-11H2,1H3
• InChIKey: SRDFUVVELGGTOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4316533
• LogD (pH = 7.4): 2.379901
• Log P: 2.4323554
• 摩尔折射率: 89.4416 cm^3
• 极化性: 33.589436 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.2
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2