(1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3-propylpiperidin-3-yl)methanol

• ChemBase编号: 721280
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1c(oc(n1)CN1CC(CO)(CCC1)CCC)c1cc(F)ccc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O2/c1-2-7-18(13-23)8-4-9-22(12-18)11-16-20-21-17(24-16)14-5-3-6-15(19)10-14/h3,5-6,10,23H,2,4,7-9,11-13H2,1H3
• InChIKey: XNHVFBSFMNCWLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2650482
• LogD (pH = 7.4): 1.9345945
• Log P: 2.3384268
• 摩尔折射率: 102.1597 cm^3
• 极化性: 35.214367 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.72
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6