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

• ChemBase编号: 704326
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(onc1CC)c1cc(NC(=O)N2CCC(c3ncncc3)CC2)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)N1CCC(CC1)c1ccncn1
• InChI: InChI=1S/C20H22N6O2/c1-2-18-24-19(28-25-18)15-4-3-5-16(12-15)23-20(27)26-10-7-14(8-11-26)17-6-9-21-13-22-17/h3-6,9,12-14H,2,7-8,10-11H2,1H3,(H,23,27)
• InChIKey: OAMNPKUAVNZCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.941762
• LogD (pH = 7.4): 2.9417884
• Log P: 2.9417896
• 摩尔折射率: 117.4121 cm^3
• 极化性: 39.788364 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.26
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4