2-[(3-fluorophenyl)methyl]-4-[4-(2-methylpropyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 717419
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(C)C)Cc1cc(F)ccc1
• Canonical SMILES: CC(CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)C
• InChI: InChI=1S/C23H26FN3O2/c1-16(2)14-25-9-11-26(12-10-25)20-8-4-7-19-21(20)23(29)27(22(19)28)15-17-5-3-6-18(24)13-17/h3-8,13,16H,9-12,14-15H2,1-2H3
• InChIKey: PVTQUWPRWCBUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[4-(2-methylpropyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[4-(2-methylpropyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-(4-isobutyl-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): 1.2259119
• LogD (pH = 7.4): 2.994587
• Log P: 3.9837408
• 摩尔折射率: 113.2634 cm^3
• 极化性: 41.890984 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4