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

• ChemBase编号: 619226
• 分子式: C27H28F3N3O2
• 平均质量: 483.5253296
• 单一同位素质量: 483.21336181
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC2CC=CCC2)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccc(cc1)C(F)(F)F)N1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C27H28F3N3O2/c28-27(29,30)21-11-9-20(10-12-21)18-33-25(34)22-7-4-8-23(24(22)26(33)35)32-15-13-31(14-16-32)17-19-5-2-1-3-6-19/h1-2,4,7-12,19H,3,5-6,13-18H2
• InChIKey: GYUWCCBFKGHVJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1824703
• LogD (pH = 7.4): 3.879403
• Log P: 5.226946
• 摩尔折射率: 132.1381 cm^3
• 极化性: 47.77633 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 5.85
• LOG S: -6.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5