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

• ChemBase编号: 481873
• 分子式: C27H29N3O5S
• 平均质量: 507.60126
• 单一同位素质量: 507.18279204
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(c(c2)OC)OC)OC)CC1)Cc1cscc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2cscc2)cc(c1OC)OC
• InChI: InChI=1S/C27H29N3O5S/c1-33-22-13-19(14-23(34-2)25(22)35-3)15-28-8-10-29(11-9-28)21-6-4-5-20-24(21)27(32)30(26(20)31)16-18-7-12-36-17-18/h4-7,12-14,17H,8-11,15-16H2,1-3H3
• InChIKey: ZQQHMMKDXMTGIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2915182
• LogD (pH = 7.4): 3.527334
• Log P: 3.6286368
• 摩尔折射率: 140.4108 cm^3
• 极化性: 52.53788 Å^3

Provided by Chembridge

• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.27