1-(4-cyclohexylpiperazin-1-yl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 856675
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: n1nc(oc1CCC(=O)N1CCN(CC1)C1CCCCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c29-24(28-18-16-27(17-19-28)21-11-5-2-6-12-21)15-14-23-26-25-22(30-23)13-7-10-20-8-3-1-4-9-20/h1,3-4,8-9,21H,2,5-7,10-19H2
• InChIKey: AJKSIQCZGURCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylpiperazin-1-yl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(4-cyclohexylpiperazin-1-yl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-cyclohexyl-4-{3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35692337
• LogD (pH = 7.4): 2.1304357
• Log P: 3.0359545
• 摩尔折射率: 119.3621 cm^3
• 极化性: 45.616695 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.48
• LOG S: -4.28
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8