4-{4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 494447
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccc(c2)C)C)CC1)Cc1cscc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccsc1)C
• InChI: InChI=1S/C26H27N3O2S/c1-18-6-7-19(2)21(14-18)16-27-9-11-28(12-10-27)23-5-3-4-22-24(23)26(31)29(25(22)30)15-20-8-13-32-17-20/h3-8,13-14,17H,9-12,15-16H2,1-2H3
• InChIKey: ZCJVKNUEQFIINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2,5-dimethylbenzyl)-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): 2.5939693
• LogD (pH = 7.4): 4.36439
• Log P: 5.1284933
• 摩尔折射率: 131.1036 cm^3
• 极化性: 48.473614 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.36
• LOG S: -5.4
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5