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

• ChemBase编号: 662407
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: n1c(noc1CN(C(=O)CC1C(=O)NCCN1CCCc1ccccc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CCCc1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C24H28N6O3/c1-29(17-21-27-23(28-33-21)19-10-5-11-25-16-19)22(31)15-20-24(32)26-12-14-30(20)13-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-11,16,20H,6,9,12-15,17H2,1H3,(H,26,32)
• InChIKey: FBXZWUWMBMBPON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.968717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33590811
• LogD (pH = 7.4): 1.6671195
• Log P: 1.7972158
• 摩尔折射率: 134.746 cm^3
• 极化性: 47.820568 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.42
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 9