1-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 685542
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCN(C(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-17(28)26-12-14-27(15-13-26)21-11-10-19(16-23-21)22-24-20(25-29-22)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16H,5,8-9,12-15H2,1H3
• InChIKey: MHCFIOCAIRSNSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.6588612
• LogD (pH = 7.4): 3.7378943
• Log P: 3.7390058
• 摩尔折射率: 123.2305 cm^3
• 极化性: 42.450436 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.52
• LOG S: -4.69
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5