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

• ChemBase编号: 441653
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: N1(C(=O)CCc2nnc(o2)CCCCc2ccccc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C26H30FN3O2/c27-22-15-13-21(14-16-22)23-11-6-7-19-30(23)26(31)18-17-25-29-28-24(32-25)12-5-4-10-20-8-2-1-3-9-20/h1-3,8-9,13-16,23H,4-7,10-12,17-19H2
• InChIKey: QXFNEHLVPSKJAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.611441
• LogD (pH = 7.4): 4.611441
• Log P: 4.611441
• 摩尔折射率: 123.54 cm^3
• 极化性: 46.700443 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -7.46
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 9