4-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 638473
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(CC)CC)CC1)Cc1cnccc1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)CC
• InChI: InChI=1S/C24H28N4O3/c1-3-18(4-2)22(29)27-13-11-26(12-14-27)20-9-5-8-19-21(20)24(31)28(23(19)30)16-17-7-6-10-25-15-17/h5-10,15,18H,3-4,11-14,16H2,1-2H3
• InChIKey: DKPHWUJOFNZELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-ethylbutanoyl)-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): 2.666859
• LogD (pH = 7.4): 2.7376153
• Log P: 2.738617
• 摩尔折射率: 119.8205 cm^3
• 极化性: 44.708282 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -4.12
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4