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

• ChemBase编号: 588671
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(OCC)cccc1
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OCC
• InChI: InChI=1S/C17H25N3O3/c1-3-18-16(21)11-14-17(22)19-9-10-20(14)12-13-7-5-6-8-15(13)23-4-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: VANDJLUIICTQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethylacetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-ethylacetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.14927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.063479245
• LogD (pH = 7.4): 0.5214012
• Log P: 0.53746486
• 摩尔折射率: 88.6438 cm^3
• 极化性: 34.479816 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.09
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7