2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase编号: 614464
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C18H27N3O5/c1-20(9-10-22)16(23)11-14-18(24)19-7-8-21(14)12-13-5-4-6-15(25-2)17(13)26-3/h4-6,14,22H,7-12H2,1-3H3,(H,19,24)
• InChIKey: RJRIMFROURSXNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2572521
• LogD (pH = 7.4): -0.8103317
• Log P: -0.80024827
• 摩尔折射率: 96.7988 cm^3
• 极化性: 37.662357 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.34
• LOG S: -2.03
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8