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

• ChemBase编号: 398270
• 分子式: C29H30ClN3O3
• 平均质量: 504.0198
• 单一同位素质量: 503.19756952
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(CCc1ccc(cc1)O)C)Cc1ccc(Cl)cc1
• Canonical SMILES: Oc1ccc(cc1)CCC(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C29H30ClN3O3/c1-20(5-6-21-9-13-24(34)14-10-21)31-15-17-32(18-16-31)26-4-2-3-25-27(26)29(36)33(28(25)35)19-22-7-11-23(30)12-8-22/h2-4,7-14,20,34H,5-6,15-19H2,1H3
• InChIKey: CCZSRLIAYLCMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-4-{4-[4-(4-hydroxyphenyl)butan-2-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-4-{4-[4-(4-hydroxyphenyl)butan-2-yl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(4-chlorobenzyl)-4-{4-[3-(4-hydroxyphenyl)-1-methylpropyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 10.306699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9319468
• LogD (pH = 7.4): 4.6894054
• Log P: 5.643498
• 摩尔折射率: 144.4759 cm^3
• 极化性: 54.213867 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.82
• LOG S: -6.5
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7