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

• ChemBase编号: 368387
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(C)(C)C)CC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C1N(Cc2scc(n2)c2ccccc2)C(=O)c2c1c(ccc2)N1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C27H30N4O2S/c1-27(2,3)18-29-12-14-30(15-13-29)22-11-7-10-20-24(22)26(33)31(25(20)32)16-23-28-21(17-34-23)19-8-5-4-6-9-19/h4-11,17H,12-16,18H2,1-3H3
• InChIKey: BGLIBPKJPHVSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,2-dimethylpropyl)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-(2,2-dimethylpropyl)piperazin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2,2-dimethylpropyl)-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): 2.3431377
• LogD (pH = 7.4): 4.1172867
• Log P: 4.9840746
• 摩尔折射率: 136.7447 cm^3
• 极化性: 52.79621 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.29
• LOG S: -5.47
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6