4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine

• ChemBase编号: 678207
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(C(=O)N2CCC(c3oc(nn3)c3ccc(cc3)F)CC2)ncoc1C
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)C1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C18H17FN4O3/c1-11-15(20-10-25-11)18(24)23-8-6-13(7-9-23)17-22-21-16(26-17)12-2-4-14(19)5-3-12/h2-5,10,13H,6-9H2,1H3
• InChIKey: SQYYRCZTWOBDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine
• 别名: 4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3402201
• LogD (pH = 7.4): 1.3402201
• Log P: 1.3402201
• 摩尔折射率: 102.8974 cm^3
• 极化性: 34.14809 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.99
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3