2-methyl-4-{4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 827218
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C1(=O)c2c(C(=O)N1C)cccc2N1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C)CCc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-23-20(27)16-5-2-6-17(19(16)21(23)28)24-10-12-25(13-11-24)18(26)8-7-15-4-3-9-22-14-15/h2-6,9,14H,7-8,10-13H2,1H3
• InChIKey: HRDINBPEMLLLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-methyl-4-{4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-methyl-4-{4-[3-(3-pyridinyl)propanoyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0684803
• LogD (pH = 7.4): 1.1590707
• Log P: 1.1603929
• 摩尔折射率: 106.1274 cm^3
• 极化性: 39.199966 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -3.07
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4