2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 360004
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H31N5O3/c1-16-11-17(5-6-20(16)30-4)15-27-10-8-23-22(29)19(27)12-21(28)25(2)9-7-18-13-24-26(3)14-18/h5-6,11,13-14,19H,7-10,12,15H2,1-4H3,(H,23,29)
• InChIKey: PSCRMGHTPQQQCG-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-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.844396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09333503
• LogD (pH = 7.4): 0.9646664
• Log P: 1.0019407
• 摩尔折射率: 127.3555 cm^3
• 极化性: 44.41156 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.01
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7