5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine

• ChemBase编号: 733783
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(onc1C)c1cnc(N2CCC(Cc3n(cnn3)C)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C17H21N7O/c1-12-20-17(25-22-12)14-3-4-15(18-10-14)24-7-5-13(6-8-24)9-16-21-19-11-23(16)2/h3-4,10-11,13H,5-9H2,1-2H3
• InChIKey: WEXLKQOQGUBIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine
• 别名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4521309
• LogD (pH = 7.4): 1.5364741
• Log P: 1.5376657
• 摩尔折射率: 107.865 cm^3
• 极化性: 35.27657 Å^3
• 极化表面积: 85.76 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: 0
• Log P: 0.75
• LOG S: -2.32
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4