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

• ChemBase编号: 408539
• 分子式: C29H26F3N3O4
• 平均质量: 537.5296496
• 单一同位素质量: 537.18754099
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(OCCO3)cc2)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccc(cc1)C(F)(F)F)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H26F3N3O4/c30-29(31,32)21-7-4-19(5-8-21)18-35-27(36)22-2-1-3-23(26(22)28(35)37)34-12-10-33(11-13-34)17-20-6-9-24-25(16-20)39-15-14-38-24/h1-9,16H,10-15,17-18H2
• InChIKey: IQKSWEOWWXFRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-piperazinyl]-2-[4-(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): 3.1401794
• LogD (pH = 7.4): 4.54708
• Log P: 4.7121897
• 摩尔折射率: 140.8465 cm^3
• 极化性: 51.660683 Å^3
• 极化表面积: 62.32 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: 5.57
• LOG S: -5.92
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5