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

• ChemBase编号: 791504
• 分子式: C28H28FN3O2
• 平均质量: 457.5392232
• 单一同位素质量: 457.21655537
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(ccc2)C)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F
• InChI: InChI=1S/C28H28FN3O2/c1-20-5-2-7-22(17-20)19-30-13-15-31(16-14-30)25-10-4-9-24-26(25)28(34)32(27(24)33)12-11-21-6-3-8-23(29)18-21/h2-10,17-18H,11-16,19H2,1H3
• InChIKey: KYGDFKVQOWWWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 5.73

JChem

• 摩尔折射率: 133.928 cm^3
• 极化性: 49.554447 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9471073
• LogD (pH = 7.4): 4.68722
• Log P: 5.265993