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

• ChemBase编号: 835630
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(=O)N(CC2)C)cc1
• Canonical SMILES: O=C1CN(CCN1C)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-25-12-13-26(15-20(25)27)19-11-10-17(14-22-19)21-23-18(24-28-21)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14H,5,8-9,12-13,15H2,1H3
• InChIKey: UYXVZPONZLGUJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.545815
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.560716
• LogD (pH = 7.4): 3.6275759
• Log P: 3.628502
• 摩尔折射率: 118.6404 cm^3
• 极化性: 40.61009 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.22
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6