1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-fluorophenoxy)piperidine

• ChemBase编号: 727422
• 分子式: C27H26FN3O2
• 平均质量: 443.5126432
• 单一同位素质量: 443.20090531
• SMILES: c1(nc(on1)CN1CCC(Oc2c(F)cccc2)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H26FN3O2/c28-23-13-7-8-14-24(23)32-22-15-17-31(18-16-22)19-25-29-27(30-33-25)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,26H,15-19H2
• InChIKey: BAYVWFUWLHSZKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7744474
• LogD (pH = 7.4): 5.64561
• Log P: 5.6828394
• 摩尔折射率: 126.7602 cm^3
• 极化性: 48.1416 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.87
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7