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

• ChemBase编号: 720595
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)OC)OCC)CC1)Cc1cscc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C27H29N3O4S/c1-3-34-24-15-19(7-8-23(24)33-2)16-28-10-12-29(13-11-28)22-6-4-5-21-25(22)27(32)30(26(21)31)17-20-9-14-35-18-20/h4-9,14-15,18H,3,10-13,16-17H2,1-2H3
• InChIKey: CFJRPWNWSZQJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5659187
• LogD (pH = 7.4): 3.9762943
• Log P: 4.143116
• 摩尔折射率: 138.6962 cm^3
• 极化性: 51.839336 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.73
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5