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

• ChemBase编号: 485280
• 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)c2c(F)cccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1cccnc1)N1CCN(CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C25H21FN4O3/c26-20-8-2-1-6-18(20)23(31)29-13-11-28(12-14-29)21-9-3-7-19-22(21)25(33)30(24(19)32)16-17-5-4-10-27-15-17/h1-10,15H,11-14,16H2
• InChIKey: XAVINHKZRPDTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-fluorobenzoyl)-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): 2.5310762
• LogD (pH = 7.4): 2.6018324
• Log P: 2.602834
• 摩尔折射率: 122.304 cm^3
• 极化性: 44.575123 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: -5.08
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4