5-bromo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 185958
• 分子式: C19H18BrN3O2
• 平均质量: 400.26912
• 单一同位素质量: 399.05823883
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H18BrN3O2/c20-14-6-7-17-15(10-14)18(24)19(25)23(17)12-22-9-2-1-5-16(22)13-4-3-8-21-11-13/h3-4,6-8,10-11,16H,1-2,5,9,12H2
• InChIKey: ZUBVTUXYSWFSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 5-bromo-1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}indole-2,3-dione

登记号

• PubChem SID: 164241868
• PubChem CID: 4527738

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.837718
• LogD (pH = 7.4): 3.1248233
• Log P: 3.1300416
• 摩尔折射率: 98.3102 cm^3
• 极化性: 37.82468 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 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