1-(4-fluorophenyl)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 628097
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: n1c(noc1C)C1CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C18H20FN3O3/c1-12-20-18(21-25-12)14-8-10-22(11-9-14)17(24)7-6-16(23)13-2-4-15(19)5-3-13/h2-5,14H,6-11H2,1H3
• InChIKey: BSEIGIMGQRMTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.017514
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8245647
• LogD (pH = 7.4): 1.8245647
• Log P: 1.8245648
• 摩尔折射率: 90.6635 cm^3
• 极化性: 33.655293 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.01
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5