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

• ChemBase编号: 710944
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1OC)C
• InChI: InChI=1S/C17H25N3O4/c1-19(9-10-21)16(22)11-14-17(23)18-7-8-20(14)12-13-5-3-4-6-15(13)24-2/h3-6,14,21H,7-12H2,1-2H3,(H,18,23)
• InChIKey: CBYOJTGCUFSGMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.051278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3315934
• LogD (pH = 7.4): -0.66335285
• Log P: -0.64257705
• 摩尔折射率: 90.3356 cm^3
• 极化性: 35.121426 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.97
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7