N'-[(3Z)-2-oxo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]-2-phenylacetohydrazide

• ChemBase编号: 191647
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: N1(C(=O)/C(=N\NC(=O)Cc2ccccc2)/c2c1cccc2)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(Cc1ccccc1)N/N=C/1\C(=O)N(c2c1cccc2)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C27H27N5O2/c33-25(17-20-9-2-1-3-10-20)29-30-26-22-12-4-5-14-24(22)32(27(26)34)19-31-16-7-6-13-23(31)21-11-8-15-28-18-21/h1-5,8-12,14-15,18,23H,6-7,13,16-17,19H2,(H,29,33)/b30-26-
• InChIKey: FIRNDJIRMHFYIH-BXVZCJGGSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3Z)-2-oxo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-indol-3-ylidene]-2-phenylacetohydrazide
• IUPAC传统名: N'-[(3Z)-2-oxo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}indol-3-ylidene]-2-phenylacetohydrazide

登记号

• PubChem SID: 164247557
• PubChem CID: 9627133

理论计算性质

• Acid pKa: 11.516771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5769944
• LogD (pH = 7.4): 3.5671318
• Log P: 3.618841
• 摩尔折射率: 130.3323 cm^3
• 极化性: 50.21184 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds