4-(2,3-dimethoxybenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 461888
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2c(c(OC)ccc2)OC)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1OC)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O4/c1-14-8-10-16(11-9-14)23-12-15(2)22(13-19(23)24)21(25)17-6-5-7-18(26-3)20(17)27-4/h5-11,15H,12-13H2,1-4H3
• InChIKey: MOADNIXJIAXWNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283281
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4907184
• LogD (pH = 7.4): 2.4907184
• Log P: 2.4907184
• 摩尔折射率: 102.825 cm^3
• 极化性: 39.240627 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: 2.86
• LOG S: -4.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4