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

• ChemBase编号: 720706
• 分子式: C27H23F4N3O2
• 平均质量: 497.4840328
• 单一同位素质量: 497.17263987
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccccc1F)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H23F4N3O2/c28-22-9-2-1-6-19(22)17-34-25(35)21-8-4-10-23(24(21)26(34)36)33-13-11-32(12-14-33)16-18-5-3-7-20(15-18)27(29,30)31/h1-10,15H,11-14,16-17H2
• InChIKey: ZKLUYPBPAMXPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-4-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-4-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-(2-fluorobenzyl)-4-{4-[3-(trifluoromethyl)benzyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1413207
• LogD (pH = 7.4): 5.2669396
• Log P: 5.341759
• 摩尔折射率: 130.1055 cm^3
• 极化性: 47.024323 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 5.79
• LOG S: -6.14
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5