2-cyclopentyl-4-{4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 794870
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2ccc(F)cc2)CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCC1
• InChI: InChI=1S/C25H26FN3O3/c26-18-10-8-17(9-11-18)16-22(30)28-14-12-27(13-15-28)21-7-3-6-20-23(21)25(32)29(24(20)31)19-4-1-2-5-19/h3,6-11,19H,1-2,4-5,12-16H2
• InChIKey: PRSFXOHBGDSEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-4-{4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclopentyl-4-{4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-cyclopentyl-4-{4-[(4-fluorophenyl)acetyl]-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): 3.4308994
• LogD (pH = 7.4): 3.4309006
• Log P: 3.4309006
• 摩尔折射率: 120.3129 cm^3
• 极化性: 44.563282 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.77
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4