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

• ChemBase编号: 454669
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2sc(cc2)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C26H27N3O3S/c1-18-6-11-21(33-18)17-27-12-14-28(15-13-27)23-5-3-4-22-24(23)26(31)29(25(22)30)16-19-7-9-20(32-2)10-8-19/h3-11H,12-17H2,1-2H3
• InChIKey: AQDWCUXSAYJUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-{4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-{4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(4-methoxybenzyl)-4-{4-[(5-methyl-2-thienyl)methyl]-1-piperazinyl}-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): 2.3827333
• LogD (pH = 7.4): 4.1270323
• Log P: 4.7222795
• 摩尔折射率: 132.3248 cm^3
• 极化性: 49.232773 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: 4.83
• LOG S: -4.8
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5