2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 518799
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n2ncnc2)cccc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C24H28N6O3/c1-2-33-22-10-6-4-8-19(22)15-29-12-11-26-24(32)21(29)13-23(31)27-14-18-7-3-5-9-20(18)30-17-25-16-28-30/h3-10,16-17,21H,2,11-15H2,1H3,(H,26,32)(H,27,31)
• InChIKey: BSOWNSRUFPHMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.918908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7030585
• LogD (pH = 7.4): 1.2883469
• Log P: 1.3044288
• 摩尔折射率: 126.0436 cm^3
• 极化性: 48.419262 Å^3
• 极化表面积: 101.38 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: 7
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.54
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7