1-(morpholin-4-yl)-2-[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 517041
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(oc(nn1)CCC)N1CCN(CC(=O)N2CCOCC2)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C15H25N5O3/c1-2-3-13-16-17-15(23-13)20-6-4-18(5-7-20)12-14(21)19-8-10-22-11-9-19/h2-12H2,1H3
• InChIKey: XPTBBFLLJOOSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone
• 别名: 4-{[4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]acetyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6659348
• LogD (pH = 7.4): -0.24693231
• Log P: -0.2378394
• 摩尔折射率: 87.3789 cm^3
• 极化性: 32.491943 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.05
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5