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

• ChemBase编号: 854798
• 分子式: C27H24F3N3O3
• 平均质量: 495.4929696
• 单一同位素质量: 495.1769763
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)O)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H24F3N3O3/c28-27(29,30)20-8-4-19(5-9-20)17-33-25(35)22-2-1-3-23(24(22)26(33)36)32-14-12-31(13-15-32)16-18-6-10-21(34)11-7-18/h1-11,34H,12-17H2
• InChIKey: JWJKVRGULCSMLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.493262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.999484
• LogD (pH = 7.4): 4.590274
• Log P: 4.895492
• 摩尔折射率: 131.87 cm^3
• 极化性: 47.925156 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.12
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5