2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide

• ChemBase编号: 313994
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccccc1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H29N3O4/c1-29-19-9-8-18(21(14-19)30-2)16-26-13-12-25-23(28)20(26)15-22(27)24-11-10-17-6-4-3-5-7-17/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: AEGSMLHNGVXTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.79516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.273353
• LogD (pH = 7.4): 1.6709303
• Log P: 1.679312
• 摩尔折射率: 114.9774 cm^3
• 极化性: 44.74516 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -1.77
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7