4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 480677
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)CN(C(C1)C)CCOc1c(cc(cc1)C)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(C)ccc1OCCN1CC(=O)N(CC1C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H28N2O4/c1-16-5-10-20(21(13-16)27-4)28-12-11-23-15-22(25)24(14-17(23)2)18-6-8-19(26-3)9-7-18/h5-10,13,17H,11-12,14-15H2,1-4H3
• InChIKey: NLWDEDCDHHYTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.535984
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.550204
• LogD (pH = 7.4): 3.0418913
• Log P: 3.0536993
• 摩尔折射率: 108.4355 cm^3
• 极化性: 42.283443 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.04
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7