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

• ChemBase编号: 781323
• 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(Cc2c(F)cccc2)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1COc2c(O1)cccc2)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C28H26FN3O4/c29-22-8-2-1-6-19(22)16-30-12-14-31(15-13-30)23-9-5-7-21-26(23)28(34)32(27(21)33)17-20-18-35-24-10-3-4-11-25(24)36-20/h1-11,20H,12-18H2
• InChIKey: JVZQIPQAPJVXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[4-(2-fluorobenzyl)-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): 2.7104917
• LogD (pH = 7.4): 3.9972568
• Log P: 4.114058
• 摩尔折射率: 134.2358 cm^3
• 极化性: 50.29001 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: 4.9
• LOG S: -4.9
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5