4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 860865
• 分子式: C31H29F3N4O5
• 平均质量: 594.5809696
• 单一同位素质量: 594.20900471
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C31H29F3N4O5/c32-31(33,34)22-7-1-5-20(17-22)18-38-28(40)23-8-2-9-24(26(23)30(38)42)37-11-3-6-21(19-37)27(39)35-12-14-36(15-13-35)29(41)25-10-4-16-43-25/h1-2,4-5,7-10,16-17,21H,3,6,11-15,18-19H2
• InChIKey: WJDQLUZVOMEEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[3-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4852886
• LogD (pH = 7.4): 3.4853268
• Log P: 3.4853272
• 摩尔折射率: 152.4526 cm^3
• 极化性: 55.363647 Å^3
• 极化表面积: 94.38 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: 5.12
• LOG S: -6.61
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 5