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

• ChemBase编号: 386231
• 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)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H25N3O4/c1-4-18-16(21)10-13-17(22)19-7-8-20(13)11-12-5-6-14(23-2)15(9-12)24-3/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: LIZOPDQVBJJEAR-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-ethylacetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethylacetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 13.788989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48318675
• LogD (pH = 7.4): 0.011067897
• Log P: 0.022985607
• 摩尔折射率: 90.3584 cm^3
• 极化性: 35.17725 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: -0.42
• LOG S: -2.6
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7