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

• ChemBase编号: 659014
• 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(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)CCn1cccn1
• InChI: InChI=1S/C22H31N5O3/c1-4-25(12-13-27-10-5-8-24-27)21(28)15-19-22(29)23-9-11-26(19)16-18-6-7-20(30-3)17(2)14-18/h5-8,10,14,19H,4,9,11-13,15-16H2,1-3H3,(H,23,29)
• InChIKey: ZKAVWGIMVOZCLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.86721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28839257
• LogD (pH = 7.4): 1.1144981
• Log P: 1.1473353
• 摩尔折射率: 126.8255 cm^3
• 极化性: 44.4925 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -1.91
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7