4-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 640415
• 分子式: C27H25F2N3O3
• 平均质量: 477.5025064
• 单一同位素质量: 477.18639812
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(cc(cc2)F)F)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C27H25F2N3O3/c1-35-21-9-5-18(6-10-21)16-32-26(33)22-3-2-4-24(25(22)27(32)34)31-13-11-30(12-14-31)17-19-7-8-20(28)15-23(19)29/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: YGEJKFINHCDYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2,4-difluorobenzyl)-1-piperazinyl]-2-(4-methoxybenzyl)-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): 3.6025887
• LogD (pH = 7.4): 4.417156
• Log P: 4.448941
• 摩尔折射率: 130.8114 cm^3
• 极化性: 48.172024 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5