1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 374617
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: n1nc(oc1CCC(=O)N1CCC(CC1)Oc1ccc(F)cc1)CCCCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C26H30FN3O3/c27-21-10-12-22(13-11-21)32-23-16-18-30(19-17-23)26(31)15-14-25-29-28-24(33-25)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-13,23H,4-5,8-9,14-19H2
• InChIKey: OBEBBLNJQFSJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 4-(4-fluorophenoxy)-1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.629046
• LogD (pH = 7.4): 3.6290462
• Log P: 3.6290462
• 摩尔折射率: 125.0994 cm^3
• 极化性: 47.397755 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -6.51
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10