4-(furan-3-ylmethyl)-3-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)piperazin-2-one

• ChemBase编号: 322059
• 分子式: C22H25F3N4O3
• 平均质量: 450.4541096
• 单一同位素质量: 450.18787534
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cocc1
• InChI: InChI=1S/C22H25F3N4O3/c23-22(24,25)17-2-1-3-18(12-17)27-7-9-28(10-8-27)20(30)13-19-21(31)26-5-6-29(19)14-16-4-11-32-15-16/h1-4,11-12,15,19H,5-10,13-14H2,(H,26,31)
• InChIKey: DFIQDBALKADHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-(furan-3-ylmethyl)-3-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)piperazin-2-one
• 别名: 4-(3-furylmethyl)-3-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.652182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4093807
• LogD (pH = 7.4): 1.9477208
• Log P: 1.9615301
• 摩尔折射率: 112.6158 cm^3
• 极化性: 41.815876 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.52
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 5