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

• ChemBase编号: 721490
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1nc(oc1CCC(=O)N1CCN(c2c(C)cccc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-20-8-5-6-12-22(20)28-16-18-29(19-17-28)25(30)15-14-24-27-26-23(31-24)13-7-11-21-9-3-2-4-10-21/h2-6,8-10,12H,7,11,13-19H2,1H3
• InChIKey: CKAOJFAZMXHKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenyl)piperazin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(2-methylphenyl)piperazin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-(2-methylphenyl)-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): 3.6354923
• LogD (pH = 7.4): 3.6411529
• Log P: 3.6412256
• 摩尔折射率: 123.8876 cm^3
• 极化性: 46.268353 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -5.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8