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

• ChemBase编号: 544579
• 分子式: C25H26F3N3O4
• 平均质量: 489.4868496
• 单一同位素质量: 489.18754099
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C25H26F3N3O4/c26-25(27,28)35-18-8-6-17(7-9-18)15-29-10-12-30(13-11-29)21-5-1-4-20-22(21)24(33)31(23(20)32)16-19-3-2-14-34-19/h1,4-9,19H,2-3,10-16H2
• InChIKey: OYORFUNJZGADMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-4-(4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-4-(4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-(tetrahydro-2-furanylmethyl)-4-{4-[4-(trifluoromethoxy)benzyl]-1-piperazinyl}-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): 2.6344411
• LogD (pH = 7.4): 4.1862946
• Log P: 4.4464364
• 摩尔折射率: 120.6278 cm^3
• 极化性: 45.86267 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.69
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6