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

• ChemBase编号: 342683
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C18H27N3O4/c1-5-20(2)17(22)11-16-18(23)19-6-7-21(16)12-13-8-14(24-3)10-15(9-13)25-4/h8-10,16H,5-7,11-12H2,1-4H3,(H,19,23)
• InChIKey: GZFUMICMMMIZKQ-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-ethyl-N-methylacetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-methylacetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.988443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28809637
• LogD (pH = 7.4): 0.23358437
• Log P: 0.24666168
• 摩尔折射率: 95.2551 cm^3
• 极化性: 37.01153 Å^3
• 极化表面积: 71.11 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: 1
• Log P: -0.51
• LOG S: -2.62
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7