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

• ChemBase编号: 712348
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C29H30FN3O3/c1-19-20(2)26(36-3)12-11-21(19)17-31-13-15-32(16-14-31)25-10-6-8-23-27(25)29(35)33(28(23)34)18-22-7-4-5-9-24(22)30/h4-12H,13-18H2,1-3H3
• InChIKey: LGHRWHVYVNVTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-4-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-4-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-fluorobenzyl)-4-[4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]-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): 3.102181
• LogD (pH = 7.4): 4.821435
• Log P: 5.333082
• 摩尔折射率: 140.6774 cm^3
• 极化性: 52.000378 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.72
• LOG S: -5.41
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5