4-[(2,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 818602
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)OC)OC)C(C1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H26N2O4/c1-15-12-23(17-6-9-18(25-2)10-7-17)21(24)14-22(15)13-16-5-8-19(26-3)11-20(16)27-4/h5-11,15H,12-14H2,1-4H3
• InChIKey: DROHQJJMMZDDFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[(2,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-(2,4-dimethoxybenzyl)-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.528994
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1409264
• LogD (pH = 7.4): 2.4570582
• Log P: 2.46303
• 摩尔折射率: 103.9179 cm^3
• 极化性: 40.51395 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.16
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6