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

• ChemBase编号: 585237
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: n1c(noc1C)CN1CCN(C(=O)Nc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)NC(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C15H20N6O3/c1-11-17-13(19-24-11)10-20-5-7-21(8-6-20)15(22)18-12-3-4-14(23-2)16-9-12/h3-4,9H,5-8,10H2,1-2H3,(H,18,22)
• InChIKey: ZXCFJIQERZFLSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.428634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7290366
• LogD (pH = 7.4): 0.75221574
• Log P: 0.7525233
• 摩尔折射率: 89.2411 cm^3
• 极化性: 32.69135 Å^3
• 极化表面积: 96.62 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.96
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 4