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

• ChemBase编号: 531228
• 分子式: C27H26ClN3O4
• 平均质量: 491.96604
• 单一同位素质量: 491.16118401
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccc(c2)Cl)O)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C27H26ClN3O4/c1-35-21-8-5-18(6-9-21)16-31-26(33)22-3-2-4-23(25(22)27(31)34)30-13-11-29(12-14-30)17-19-15-20(28)7-10-24(19)32/h2-10,15,32H,11-14,16-17H2,1H3
• InChIKey: HAYXZNNLFKXJPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.322498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.562435
• LogD (pH = 7.4): 4.0508647
• Log P: 4.096894
• 摩尔折射率: 137.1643 cm^3
• 极化性: 51.29256 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.02
• LOG S: -5.16
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5