2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase编号: 785127
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C18H27N3O5/c1-20(6-7-22)17(23)11-16-18(24)19-4-5-21(16)12-13-8-14(25-2)10-15(9-13)26-3/h8-10,16,22H,4-7,11-12H2,1-3H3,(H,19,24)
• InChIKey: UHLBNKPEHXOQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.893641
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3350061
• LogD (pH = 7.4): -0.8133262
• Log P: -0.80024827
• 摩尔折射率: 96.7988 cm^3
• 极化性: 37.660694 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: -1.36
• LOG S: -2.01
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8