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

• ChemBase编号: 186195
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C1c2ccccc2N(C1=O)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H19N3O2/c23-18-15-7-1-2-9-17(15)22(19(18)24)13-21-11-4-3-8-16(21)14-6-5-10-20-12-14/h1-2,5-7,9-10,12,16H,3-4,8,11,13H2
• InChIKey: LLSISNWGAFAEJM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242105
• PubChem CID: 3297935

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.000983
• LogD (pH = 7.4): 2.3542795
• Log P: 2.361289
• 摩尔折射率: 90.6874 cm^3
• 极化性: 35.06181 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds