2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 324180
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-2-29-19-8-6-17(7-9-19)16-26-14-13-25-22(28)20(26)15-21(27)24-12-10-18-5-3-4-11-23-18/h3-9,11,20H,2,10,12-16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: AHLCODGNSTVNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.680876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17690833
• LogD (pH = 7.4): 0.9782991
• Log P: 1.0059422
• 摩尔折射率: 110.5281 cm^3
• 极化性: 43.169323 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.19
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7