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

• ChemBase编号: 518613
• 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(Cc2c(c(c(cc2)OC)OC)OC)CC1)Cc1cscc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C27H29N3O5S/c1-33-22-8-7-19(24(34-2)25(22)35-3)16-28-10-12-29(13-11-28)21-6-4-5-20-23(21)27(32)30(26(20)31)15-18-9-14-36-17-18/h4-9,14,17H,10-13,15-16H2,1-3H3
• InChIKey: JDFCEGZGIBEELC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4183207
• LogD (pH = 7.4): 3.5521252
• Log P: 3.6286368
• 摩尔折射率: 140.4108 cm^3
• 极化性: 52.538082 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.24
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5