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

• ChemBase编号: 413411
• 分子式: C29H31N3O5
• 平均质量: 501.57354
• 单一同位素质量: 501.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(c(OCC)ccc2)O)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCOc1cccc(c1O)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C29H31N3O5/c1-3-37-25-9-4-6-21(27(25)33)19-30-14-16-31(17-15-30)24-8-5-7-23-26(24)29(35)32(28(23)34)18-20-10-12-22(36-2)13-11-20/h4-13,33H,3,14-19H2,1-2H3
• InChIKey: RKRWNAMWEZFZMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.227532
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7127515
• LogD (pH = 7.4): 3.4446378
• Log P: 3.794301
• 摩尔折射率: 143.5713 cm^3
• 极化性: 53.784107 Å^3
• 极化表面积: 82.55 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: 1
• Log P: 4.39
• LOG S: -4.89
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5