2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 539662
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C22H29N5O3/c1-16-13-18(25-24-16)15-26(2)21(28)14-19-22(29)23-10-12-27(19)11-6-8-17-7-4-5-9-20(17)30-3/h4-9,13,19H,10-12,14-15H2,1-3H3,(H,23,29)(H,24,25)/b8-6+
• InChIKey: AONOKKDVSVGDBE-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-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.671017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50444007
• LogD (pH = 7.4): 0.95684755
• Log P: 0.96713096
• 摩尔折射率: 117.2894 cm^3
• 极化性: 44.32066 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.59
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7