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

• ChemBase编号: 758052
• 分子式: C25H21FN4O3
• 平均质量: 444.4576432
• 单一同位素质量: 444.15976877
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2cc(F)ccc2)CC1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C25H21FN4O3/c26-19-6-1-5-18(14-19)23(31)29-12-10-28(11-13-29)21-8-2-7-20-22(21)25(33)30(24(20)32)16-17-4-3-9-27-15-17/h1-9,14-15H,10-13,16H2
• InChIKey: BSAQOKCAVPLMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(3-fluorobenzoyl)-1-piperazinyl]-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 摩尔折射率: 122.304 cm^3
• 极化性: 44.573692 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5310762
• LogD (pH = 7.4): 2.6018324
• Log P: 2.602834

Provided by Chembridge

• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -5.17