N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 844479
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CCN(c3nc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C20H22N6O2/c1-14-4-3-5-18(21-14)25-10-12-26(13-11-25)20(27)22-17-8-6-16(7-9-17)19-24-23-15(2)28-19/h3-9H,10-13H2,1-2H3,(H,22,27)
• InChIKey: KKNSFERGLKRYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• 别名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.738811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18994813
• LogD (pH = 7.4): 1.494972
• Log P: 1.7004325
• 摩尔折射率: 119.1557 cm^3
• 极化性: 39.900364 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.33
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 3