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

• ChemBase编号: 865597
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C18H27N3O5/c1-20(8-9-22)17(23)11-14-18(24)19-6-7-21(14)12-13-4-5-15(25-2)16(10-13)26-3/h4-5,10,14,22H,6-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: IHNBOOSVPYQDSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.775749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3502884
• LogD (pH = 7.4): -0.8139791
• Log P: -0.80024827
• 摩尔折射率: 96.7988 cm^3
• 极化性: 37.662125 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