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

• ChemBase编号: 701447
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CN2CCNC(=O)C2CC(=O)N)cccc1OC
• InChI: InChI=1S/C15H21N3O4/c1-21-12-5-3-4-10(14(12)22-2)9-18-7-6-17-15(20)11(18)8-13(16)19/h3-5,11H,6-9H2,1-2H3,(H2,16,19)(H,17,20)
• InChIKey: IGAPARYPJPOVRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.824946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9693537
• LogD (pH = 7.4): -0.5660673
• Log P: -0.5574984
• 摩尔折射率: 80.7131 cm^3
• 极化性: 31.509325 Å^3
• 极化表面积: 93.89 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: 2
• Log P: -1.51
• LOG S: -1.46
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6