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

• ChemBase编号: 471100
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: o1c(nnc1C1CCN(c2ncncc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)C1CCN(CC1)c1ccncn1
• InChI: InChI=1S/C17H16FN5O/c18-14-3-1-12(2-4-14)16-21-22-17(24-16)13-6-9-23(10-7-13)15-5-8-19-11-20-15/h1-5,8,11,13H,6-7,9-10H2
• InChIKey: VUWMBECOODMLOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.10066
• LogD (pH = 7.4): 2.290803
• Log P: 2.2939157
• 摩尔折射率: 99.9449 cm^3
• 极化性: 32.744633 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: 1.07
• LOG S: -3.29
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3