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

• ChemBase编号: 837480
• 分子式: C26H27N3O5S
• 平均质量: 493.57468
• 单一同位素质量: 493.16714198
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(c(c2)OC)O)OC)CC1)Cc1cscc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2cscc2)cc(c1O)OC
• InChI: InChI=1S/C26H27N3O5S/c1-33-21-12-18(13-22(34-2)24(21)30)14-27-7-9-28(10-8-27)20-5-3-4-19-23(20)26(32)29(25(19)31)15-17-6-11-35-16-17/h3-6,11-13,16,30H,7-10,14-15H2,1-2H3
• InChIKey: AQTBZMKBCGIONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(4-hydroxy-3,5-dimethoxybenzyl)-1-piperazinyl]-2-(3-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 9.323792
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1365728
• LogD (pH = 7.4): 3.374219
• Log P: 3.4827428
• 摩尔折射率: 135.9285 cm^3
• 极化性: 50.632706 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.56
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5