N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(pyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 614360
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(onc1CC)c1ccc(NC(=O)N2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-2-17-23-19(28-24-17)15-6-8-16(9-7-15)22-20(27)26-13-11-25(12-14-26)18-5-3-4-10-21-18/h3-10H,2,11-14H2,1H3,(H,22,27)
• InChIKey: SFPLZJIPCSICCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(pyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(pyridin-2-yl)piperazine-1-carboxamide
• 别名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-pyridin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.854324
• LogD (pH = 7.4): 3.7105348
• Log P: 3.7529576
• 摩尔折射率: 119.0653 cm^3
• 极化性: 39.974594 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.58
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4