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

• ChemBase编号: 685027
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C19H20N2O4/c1-13-6-8-14(9-7-13)21-11-10-20(12-17(21)22)19(24)15-4-3-5-16(25-2)18(15)23/h3-9,23H,10-12H2,1-2H3
• InChIKey: ZSLIXQMWPDOJSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.708588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.577983
• LogD (pH = 7.4): 2.5575876
• Log P: 2.5782495
• 摩尔折射率: 93.9239 cm^3
• 极化性: 35.495296 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: 1.98
• LOG S: -3.37
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3