2-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 185875
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-19(23-12-4-3-9-18(23)15-6-5-11-22-14-15)10-13-24-20(26)16-7-1-2-8-17(16)21(24)27/h1-2,5-8,11,14,18H,3-4,9-10,12-13H2
• InChIKey: JCNZKMDGIMEKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propyl}isoindole-1,3-dione

登记号

• PubChem SID: 164241785
• PubChem CID: 5178232

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6208414
• LogD (pH = 7.4): 1.6884855
• Log P: 1.6894386
• 摩尔折射率: 100.879 cm^3
• 极化性: 38.045963 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 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