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

• ChemBase编号: 423076
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2CCCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)C1CCCCC1
• InChI: InChI=1S/C25H28N4O3/c30-23(19-7-2-1-3-8-19)28-14-12-27(13-15-28)21-10-4-9-20-22(21)25(32)29(24(20)31)17-18-6-5-11-26-16-18/h4-6,9-11,16,19H,1-3,7-8,12-15,17H2
• InChIKey: AHHRSJRJUJYKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexanecarbonylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-cyclohexanecarbonylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(cyclohexylcarbonyl)-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): 2.6477015
• LogD (pH = 7.4): 2.7184582
• Log P: 2.7194598
• 摩尔折射率: 122.6193 cm^3
• 极化性: 45.823185 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: 2.11
• LOG S: -4.46
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4