(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}piperidin-2-one

• ChemBase编号: 798390
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: C1CCN(C(=O)/C/1=C/c1cc(c(cc1)n1cnc(c1)C)OC)[C@@H](C)c1ccc(cc1)F
• Canonical SMILES: COc1cc(ccc1n1cnc(c1)C)/C=C/1\CCCN(C1=O)[C@H](c1ccc(cc1)F)C
• InChI: InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
• InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}piperidin-2-one
• IUPAC传统名: (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-{[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene}piperidin-2-one
• 别名: (e)-1-((1s)-1-(4-fluorophenyl)ethyl)-3-(3-methoxy-4-(4-methyl-1h-imidazol-1-yl)benzylidene)piperidin-2-one

登记号

• CAS号: 870843-42-8

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5044627
• LogD (pH = 7.4): 4.1351852
• Log P: 4.1636953
• 摩尔折射率: 130.1529 cm^3
• 极化性: 45.981388 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%