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

• ChemBase编号: 490829
• 分子式: C29H25FN4O2S
• 平均质量: 512.5978032
• 单一同位素质量: 512.16822528
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(F)ccc2)CC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C29H25FN4O2S/c30-22-9-4-6-20(16-22)17-32-12-14-33(15-13-32)25-11-5-10-23-27(25)29(36)34(28(23)35)18-26-31-24(19-37-26)21-7-2-1-3-8-21/h1-11,16,19H,12-15,17-18H2
• InChIKey: SRUQDNMHEACJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(3-fluorobenzyl)-1-piperazinyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 3.6721015
• LogD (pH = 7.4): 5.0687656
• Log P: 5.2289457
• 摩尔折射率: 143.4314 cm^3
• 极化性: 54.670963 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.35
• LOG S: -6.17
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6