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

• ChemBase编号: 749630
• 分子式: C30H30FN3O3
• 平均质量: 499.5759032
• 单一同位素质量: 499.22712006
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(OCC=C)cccc2)CC1)CCc1c(F)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1ccccc1F
• InChI: InChI=1S/C30H30FN3O3/c1-2-20-37-27-13-6-4-9-23(27)21-32-16-18-33(19-17-32)26-12-7-10-24-28(26)30(36)34(29(24)35)15-14-22-8-3-5-11-25(22)31/h2-13H,1,14-21H2
• InChIKey: KLWUUQPVQMERDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)ethyl]-4-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(2-fluorophenyl)ethyl]-4-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 4-{4-[2-(allyloxy)benzyl]-1-piperazinyl}-2-[2-(2-fluorophenyl)ethyl]-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): 3.6133988
• LogD (pH = 7.4): 5.1093593
• Log P: 5.3261504
• 摩尔折射率: 144.5127 cm^3
• 极化性: 53.751026 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.93
• LOG S: -5.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9