1-(4-benzoylpiperidin-1-yl)-2-{4-[4-(trifluoromethyl)phenoxy]phenoxy}propan-1-one

• ChemBase编号: 96611
• 分子式: C28H26F3NO4
• 平均质量: 497.5055496
• 单一同位素质量: 497.18139298
• SMILES: N1(C(=O)C(Oc2ccc(cc2)Oc2ccc(cc2)C(F)(F)F)C)CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)C(=O)c1ccccc1)Oc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H26F3NO4/c1-19(27(34)32-17-15-21(16-18-32)26(33)20-5-3-2-4-6-20)35-23-11-13-25(14-12-23)36-24-9-7-22(8-10-24)28(29,30)31/h2-14,19,21H,15-18H2,1H3
• InChIKey: BKHLFOUXKCGIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzoylpiperidin-1-yl)-2-{4-[4-(trifluoromethyl)phenoxy]phenoxy}propan-1-one
• IUPAC传统名: 1-(4-benzoylpiperidin-1-yl)-2-{4-[4-(trifluoromethyl)phenoxy]phenoxy}propan-1-one
• 别名: 1-(4-benzoylpiperidino)-2-{4-[4-(trifluoromethyl)phenoxy]phenoxy}propan-1-one

登记号

• MDL号: MFCD01571233
• PubChem SID: 162083260
• PubChem CID: 2781798

理论计算性质

• Acid pKa: 16.273779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.708217
• LogD (pH = 7.4): 5.708217
• Log P: 5.708217
• 摩尔折射率: 129.1288 cm^3
• 极化性: 49.019978 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false