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

• ChemBase编号: 771286
• 分子式: C29H28FN3O3
• 平均质量: 485.5493232
• 单一同位素质量: 485.21146999
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(OCC=C)cccc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C29H28FN3O3/c1-2-18-36-26-13-6-4-9-22(26)19-31-14-16-32(17-15-31)25-12-7-10-23-27(25)29(35)33(28(23)34)20-21-8-3-5-11-24(21)30/h2-13H,1,14-20H2
• InChIKey: KHNBZXAXCVBSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorobenzyl)-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): 3.3253396
• LogD (pH = 7.4): 4.8209434
• Log P: 5.0374894
• 摩尔折射率: 139.7577 cm^3
• 极化性: 51.908802 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.6
• LOG S: -5.23
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8