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

• ChemBase编号: 536012
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CCN(C(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-16(27)25-11-13-26(14-12-25)20-10-8-18(15-22-20)21-23-19(24-28-21)9-7-17-5-3-2-4-6-17/h2-6,8,10,15H,7,9,11-14H2,1H3
• InChIKey: VIRXHGKREPFAJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2386253
• LogD (pH = 7.4): 3.317655
• Log P: 3.3187666
• 摩尔折射率: 118.6295 cm^3
• 极化性: 40.60945 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -4.24
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5