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

• ChemBase编号: 358328
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(CCc1ccc(cc1)OC)C)Cc1cscc1
• Canonical SMILES: COc1ccc(cc1)CCC(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1)C
• InChI: InChI=1S/C28H31N3O3S/c1-20(6-7-21-8-10-23(34-2)11-9-21)29-13-15-30(16-14-29)25-5-3-4-24-26(25)28(33)31(27(24)32)18-22-12-17-35-19-22/h3-5,8-12,17,19-20H,6-7,13-16,18H2,1-2H3
• InChIKey: YGSFBCHAGBXAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(4-methoxyphenyl)butan-2-yl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(4-methoxyphenyl)butan-2-yl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[3-(4-methoxyphenyl)-1-methylpropyl]-1-piperazinyl}-2-(3-thienylmethyl)-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): 2.2584841
• LogD (pH = 7.4): 4.0171967
• Log P: 5.0937843
• 摩尔折射率: 141.2592 cm^3
• 极化性: 52.91592 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: 5.34
• LOG S: -5.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7