2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 481628
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H31N5O3/c1-26(13-10-18-16-25-27(2)17-18)22(29)15-20-23(30)24-11-14-28(20)12-6-8-19-7-4-5-9-21(19)31-3/h4-9,16-17,20H,10-15H2,1-3H3,(H,24,30)/b8-6+
• InChIKey: BDGVHYADAFEPMH-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-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: 13.81369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6033894
• LogD (pH = 7.4): 1.0869534
• Log P: 1.098435
• 摩尔折射率: 132.6329 cm^3
• 极化性: 46.15905 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: 1.9
• LOG S: -2.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8