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

• ChemBase编号: 688505
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)Cc1cscc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C27H29N3O3S/c1-18-19(2)24(33-3)8-7-21(18)16-28-10-12-29(13-11-28)23-6-4-5-22-25(23)27(32)30(26(22)31)15-20-9-14-34-17-20/h4-9,14,17H,10-13,15-16H2,1-3H3
• InChIKey: GIKVAHVNEQPUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(4-methoxy-2,3-dimethylbenzyl)-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): 2.739913
• LogD (pH = 7.4): 4.459169
• Log P: 4.9708223
• 摩尔折射率: 137.5668 cm^3
• 极化性: 50.997433 Å^3
• 极化表面积: 53.09 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: 5.22
• LOG S: -5.18
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5