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

• ChemBase编号: 679704
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H26FN3O3/c25-20-8-2-1-5-17(20)15-26-10-12-27(13-11-26)21-9-3-7-19-22(21)24(30)28(23(19)29)16-18-6-4-14-31-18/h1-3,5,7-9,18H,4,6,10-16H2
• InChIKey: AWUWSYUJAOKOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-fluorobenzyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-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): 1.7544487
• LogD (pH = 7.4): 3.0412223
• Log P: 3.1580267
• 摩尔折射率: 117.7739 cm^3
• 极化性: 43.719955 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.71
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5