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

• ChemBase编号: 680961
• 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)NCCc1cnccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCc1cccnc1
• InChI: InChI=1S/C22H28N4O3/c1-2-29-19-7-5-18(6-8-19)16-26-13-12-25-22(28)20(26)14-21(27)24-11-9-17-4-3-10-23-15-17/h3-8,10,15,20H,2,9,11-14,16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: LPDSPGKNRGAQME-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-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.738866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.100190714
• LogD (pH = 7.4): 0.9477565
• Log P: 0.97611874
• 摩尔折射率: 111.1059 cm^3
• 极化性: 43.168827 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: -1.97
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7