4-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 423175
• 分子式: C29H24F3N5O2
• 平均质量: 531.5283696
• 单一同位素质量: 531.18820969
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3nccnc3cc2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cccc(c1)C(F)(F)F)N1CCN(CC1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C29H24F3N5O2/c30-29(31,32)21-4-1-3-19(15-21)18-37-27(38)22-5-2-6-25(26(22)28(37)39)36-13-11-35(12-14-36)17-20-7-8-23-24(16-20)34-10-9-33-23/h1-10,15-16H,11-14,17-18H2
• InChIKey: JDKWVKYOFFXNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(quinoxalin-6-ylmethyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(6-quinoxalinylmethyl)-1-piperazinyl]-2-[3-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.555934
• LogD (pH = 7.4): 4.1837187
• Log P: 4.52489
• 摩尔折射率: 141.2815 cm^3
• 极化性: 52.97765 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.97
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5