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

• ChemBase编号: 546181
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CN(C(=O)c2c(c(OC)ccc2)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H22N2O4/c1-14-7-4-5-9-16(14)22-12-11-21(13-18(22)23)20(24)15-8-6-10-17(25-2)19(15)26-3/h4-10H,11-13H2,1-3H3
• InChIKey: UTNFSOMKDICXDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29017
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0741434
• LogD (pH = 7.4): 2.0741434
• Log P: 2.0741434
• 摩尔折射率: 98.4062 cm^3
• 极化性: 37.403717 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.81
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4