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

• ChemBase编号: 547235
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H25N3O4/c1-4-18-15(21)10-13-17(22)19-8-9-20(13)11-12-6-5-7-14(23-2)16(12)24-3/h5-7,13H,4,8-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: HMMMJFMQTALEJB-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-ethylacetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethylacetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 13.931902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3909145
• LogD (pH = 7.4): 0.014352308
• Log P: 0.022985607
• 摩尔折射率: 90.3584 cm^3
• 极化性: 35.177483 Å^3
• 极化表面积: 79.9 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: 1.08
• LOG S: -0.05
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4