2-[4-benzyl(2H8)piperazin-1-yl]-N'-[(1E)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene]acetohydrazide

• ChemBase编号: 176152
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(CCN(CC1)CC(=O)N/N=C/c1c(c(ccc1)CC=C)O)Cc1ccccc1
• Canonical SMILES: C=CCc1cccc(c1O)/C=N/NC(=O)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
• InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-benzyl(^2H₈)piperazin-1-yl]-N'-[(1E)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene]acetohydrazide
• IUPAC传统名: 2-[4-benzyl(^2H₈)piperazin-1-yl]-N'-[(1E)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene]acetohydrazide
• 别名: 4-(Phenylmethyl)-1-(piperazine-d8)acetic Acid (2E)-2-[[2-Hydroxy-3-(2-propen-1-yl)phenyl]methylene]hydrazide; PAC-1-d8

登记号

• PubChem SID: 164232062
• PubChem CID: 71751426

理论计算性质

• Acid pKa: 8.614495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2224518
• LogD (pH = 7.4): 2.8888998
• Log P: 3.10083
• 摩尔折射率: 117.9249 cm^3
• 极化性: 44.798084 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P132002

Labelled PAC-1 is a caspase 3 activator. Caspase activation is a key strategy in cancer therapy. Caspase 3 is a key executioner caspase and direct effector of apoptosis. Hallmark of many cancers is the circumvention of signal in the activation of executio

参考文献

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