2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 473271
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(OC)cccc1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C24H31N3O5/c1-30-19-12-17(13-20(14-19)31-2)16-27-11-10-26-24(29)21(27)15-23(28)25-9-8-18-6-4-5-7-22(18)32-3/h4-7,12-14,21H,8-11,15-16H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: FHOWOXVDKGTHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.702981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0345391
• LogD (pH = 7.4): 1.5104575
• Log P: 1.5216407
• 摩尔折射率: 121.4406 cm^3
• 极化性: 47.271072 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -2.08
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7