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

• ChemBase编号: 378064
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2CCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)C1CCC1
• InChI: InChI=1S/C23H24N4O3/c28-21(17-5-1-6-17)26-12-10-25(11-13-26)19-8-2-7-18-20(19)23(30)27(22(18)29)15-16-4-3-9-24-14-16/h2-4,7-9,14,17H,1,5-6,10-13,15H2
• InChIKey: WUZPRHWBXQBDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclobutanecarbonylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-cyclobutanecarbonylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(cyclobutylcarbonyl)-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): 1.7585646
• LogD (pH = 7.4): 1.8293208
• Log P: 1.8303225
• 摩尔折射率: 113.4173 cm^3
• 极化性: 42.14915 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: 0.99
• LOG S: -3.63
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4