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

• ChemBase编号: 758250
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)Cc1onc(n1)Cc1ccccc1F)CCc1ccccc1
• InChI: InChI=1S/C24H28FN3O2/c25-21-9-5-4-8-20(21)16-23-26-24(30-27-23)17-28-14-12-19(13-15-28)22(29)11-10-18-6-2-1-3-7-18/h1-9,19,22,29H,10-17H2
• InChIKey: CBZBKLOKPYWVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-(1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.317581
• LogD (pH = 7.4): 4.5165043
• Log P: 4.6078167
• 摩尔折射率: 116.2876 cm^3
• 极化性: 43.953983 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.07
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8