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

• ChemBase编号: 384002
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccc(c2)OC)O)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C28H29N3O5/c1-35-21-8-6-19(7-9-21)17-31-27(33)23-4-3-5-24(26(23)28(31)34)30-14-12-29(13-15-30)18-20-16-22(36-2)10-11-25(20)32/h3-11,16,32H,12-15,17-18H2,1-2H3
• InChIKey: KFDYAFNKKDOYDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.189986
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.385697
• LogD (pH = 7.4): 3.109668
• Log P: 3.425498
• 摩尔折射率: 138.8227 cm^3
• 极化性: 51.94266 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: 4.11
• LOG S: -4.4
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5