2-[(2-fluorophenyl)methyl]-4-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 781243
• 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(Cc2cc(c(cc2C)OC)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C29H30FN3O3/c1-19-16-26(36-3)20(2)15-22(19)17-31-11-13-32(14-12-31)25-10-6-8-23-27(25)29(35)33(28(23)34)18-21-7-4-5-9-24(21)30/h4-10,15-16H,11-14,17-18H2,1-3H3
• InChIKey: HCMQQRJEHBMKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-4-{4-[(4-methoxy-2,5-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-2,5-dimethylphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-fluorobenzyl)-4-[4-(4-methoxy-2,5-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): 3.1054518
• LogD (pH = 7.4): 4.8238354
• Log P: 5.333082
• 摩尔折射率: 140.6774 cm^3
• 极化性: 52.00014 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: 5.77
• LOG S: -5.66
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5