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

• ChemBase编号: 647185
• 分子式: C26H23ClFN3O3
• 平均质量: 479.9305232
• 单一同位素质量: 479.14119751
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccc(c2)Cl)O)CC1)Cc1c(F)cccc1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1F)O
• InChI: InChI=1S/C26H23ClFN3O3/c27-19-8-9-23(32)18(14-19)15-29-10-12-30(13-11-29)22-7-3-5-20-24(22)26(34)31(25(20)33)16-17-4-1-2-6-21(17)28/h1-9,14,32H,10-13,15-16H2
• InChIKey: VALRPWALTUFKDO-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-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(5-chloro-2-hydroxybenzyl)-1-piperazinyl]-2-(2-fluorobenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 8.322495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8628185
• LogD (pH = 7.4): 4.3512435
• Log P: 4.39727
• 摩尔折射率: 130.9175 cm^3
• 极化性: 48.456165 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.25
• LOG S: -5.49
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5