2-[(2-fluorophenyl)methyl]-4-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 833122
• 分子式: C28H24FN5O2
• 平均质量: 481.5208632
• 单一同位素质量: 481.19140325
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3nccnc3cc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccccc1F)N1CCN(CC1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C28H24FN5O2/c29-22-6-2-1-4-20(22)18-34-27(35)21-5-3-7-25(26(21)28(34)36)33-14-12-32(13-15-33)17-19-8-9-23-24(16-19)31-11-10-30-23/h1-11,16H,12-15,17-18H2
• InChIKey: GTVUWMHSLHKTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-4-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-4-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(2-fluorobenzyl)-4-[4-(6-quinoxalinylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8207986
• LogD (pH = 7.4): 3.4485784
• Log P: 3.7897432
• 摩尔折射率: 135.5242 cm^3
• 极化性: 51.670708 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.66
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5