4-(3-hydroxy-4-methoxybenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 712886
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C19H20N2O4/c1-13-3-6-15(7-4-13)21-10-9-20(12-18(21)23)19(24)14-5-8-17(25-2)16(22)11-14/h3-8,11,22H,9-10,12H2,1-2H3
• InChIKey: UZHKDXNBJLSYAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.265757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9281754
• LogD (pH = 7.4): 1.9224166
• Log P: 1.9282494
• 摩尔折射率: 93.9239 cm^3
• 极化性: 35.492702 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.04
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3