N'-[(1E)-{4-methoxy-3-[(pyridin-2-yloxy)methyl]phenyl}methylidene]-2-[2-(pyridin-3-yl)piperidin-1-yl]acetohydrazide

• ChemBase编号: 185607
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: N1(C(c2cnccc2)CCCC1)CC(=O)N/N=C/c1cc(c(cc1)OC)COc1ncccc1
• Canonical SMILES: COc1ccc(cc1COc1ccccn1)/C=N/NC(=O)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C26H29N5O3/c1-33-24-11-10-20(15-22(24)19-34-26-9-2-4-13-28-26)16-29-30-25(32)18-31-14-5-3-8-23(31)21-7-6-12-27-17-21/h2,4,6-7,9-13,15-17,23H,3,5,8,14,18-19H2,1H3,(H,30,32)/b29-16+
• InChIKey: ZTBBEGXMZQANQK-MUFRIFMGSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-{4-methoxy-3-[(pyridin-2-yloxy)methyl]phenyl}methylidene]-2-[2-(pyridin-3-yl)piperidin-1-yl]acetohydrazide
• IUPAC传统名: N'-[(1E)-{4-methoxy-3-[(pyridin-2-yloxy)methyl]phenyl}methylidene]-2-[2-(pyridin-3-yl)piperidin-1-yl]acetohydrazide

登记号

• PubChem SID: 164241517
• PubChem CID: 9632070

理论计算性质

• Acid pKa: 11.70232
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.69338
• LogD (pH = 7.4): 3.0578704
• Log P: 3.2033083
• 摩尔折射率: 130.9575 cm^3
• 极化性: 50.20367 Å^3
• 极化表面积: 88.94 Å^2
• 可自由旋转的化学键: 9
• 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