4-(2-hydroxy-3-methoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 698227
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)c2c(c(OC)ccc2)O)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C20H22N2O4/c1-13-6-4-7-15(10-13)22-11-14(2)21(12-18(22)23)20(25)16-8-5-9-17(26-3)19(16)24/h4-10,14,24H,11-12H2,1-3H3
• InChIKey: STRZTAIHEJBWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-3-methoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-hydroxy-3-methoxybenzoyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-(2-hydroxy-3-methoxybenzoyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.706089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9945564
• LogD (pH = 7.4): 2.9740462
• Log P: 2.9948244
• 摩尔折射率: 98.3427 cm^3
• 极化性: 37.332558 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: 2.47
• LOG S: -3.89
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3