3-[2-(piperazin-1-yl)ethyl]-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase编号: 113152
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCN1CCNCC1
• Canonical SMILES: O=c1n(CCN2CCNCC2)c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C18H19N3O2/c22-17-14-5-1-3-13-4-2-6-15(16(13)14)18(23)21(17)12-11-20-9-7-19-8-10-20/h1-6,19H,7-12H2
• InChIKey: GVQODYIMYLMYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperazin-1-yl)ethyl]-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC传统名: 3-[2-(piperazin-1-yl)ethyl]-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• 别名: 2-(2-piperazin-1-ylethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

登记号

• MDL号: MFCD01166074
• PubChem SID: 162097775
• PubChem CID: 2769940

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.739149
• LogD (pH = 7.4): -0.42302284
• Log P: 1.389292
• 摩尔折射率: 89.4362 cm^3
• 极化性: 35.015663 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.425

产品相关信息

• 纯度: 95+%