4-(4-propanoylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 366684
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CC)CC1)Cc1cnccc1
• Canonical SMILES: CCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-2-18(26)24-11-9-23(10-12-24)17-7-3-6-16-19(17)21(28)25(20(16)27)14-15-5-4-8-22-13-15/h3-8,13H,2,9-12,14H2,1H3
• InChIKey: WUCLNOXVALDFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-propanoylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-propanoylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-propionyl-1-piperazinyl)-2-(3-pyridinylmethyl)-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): 1.2347357
• LogD (pH = 7.4): 1.3054918
• Log P: 1.3064934
• 摩尔折射率: 106.044 cm^3
• 极化性: 39.197765 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: 0.61
• LOG S: -2.78
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3