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

• ChemBase编号: 373251
• 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)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C24H28N6O3/c1-17-11-18(7-8-22(17)33-2)14-29-10-9-26-24(32)21(29)12-23(31)27-13-19-5-3-4-6-20(19)30-16-25-15-28-30/h3-8,11,15-16,21H,9-10,12-14H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: CYMHAPLMLIAUKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.837094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.59262884
• LogD (pH = 7.4): 1.4273922
• Log P: 1.4610423
• 摩尔折射率: 126.3362 cm^3
• 极化性: 48.34349 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.79
• LOG S: -1.85
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7