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

• ChemBase编号: 478706
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)C(C)C)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cscc1)N1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C27H29N3O2S/c1-19(2)22-8-6-20(7-9-22)16-28-11-13-29(14-12-28)24-5-3-4-23-25(24)27(32)30(26(23)31)17-21-10-15-33-18-21/h3-10,15,18-19H,11-14,16-17H2,1-2H3
• InChIKey: YLSISGQTSFMCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-isopropylphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(4-isopropylbenzyl)-1-piperazinyl]-2-(3-thienylmethyl)-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): 3.148152
• LogD (pH = 7.4): 4.8584847
• Log P: 5.3466597
• 摩尔折射率: 135.212 cm^3
• 极化性: 50.39064 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 5.83
• LOG S: -5.8
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5