2-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-4-methylpyrimidine

• ChemBase编号: 423489
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: o1c(nnc1C1CCN(c2nc(ccn2)C)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)C1CCN(CC1)c1nccc(n1)C
• InChI: InChI=1S/C18H18FN5O/c1-12-6-9-20-18(21-12)24-10-7-14(8-11-24)17-23-22-16(25-17)13-2-4-15(19)5-3-13/h2-6,9,14H,7-8,10-11H2,1H3
• InChIKey: KBEUZZQMMSNZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-4-methylpyrimidine
• IUPAC传统名: 2-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-4-methylpyrimidine
• 别名: 2-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4914525
• LogD (pH = 7.4): 2.5093806
• Log P: 2.5096142
• 摩尔折射率: 104.1689 cm^3
• 极化性: 34.507065 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.89
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3