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

• ChemBase编号: 707689
• 分子式: C28H26FN3O4
• 平均质量: 487.5221432
• 单一同位素质量: 487.19073455
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(OCCO3)cc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccccc1F)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H26FN3O4/c29-22-6-2-1-4-20(22)18-32-27(33)21-5-3-7-23(26(21)28(32)34)31-12-10-30(11-13-31)17-19-8-9-24-25(16-19)36-15-14-35-24/h1-9,16H,10-15,17-18H2
• InChIKey: PSAUJPQSLOLSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-piperazinyl]-2-(2-fluorobenzyl)-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): 2.4050436
• LogD (pH = 7.4): 3.8119369
• Log P: 3.9770432
• 摩尔折射率: 135.0892 cm^3
• 极化性: 50.2853 Å^3
• 极化表面积: 62.32 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: 4.83
• LOG S: -4.57
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5