3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 719080
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(noc1C)C1CN(Cc2n(cnc2)C)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)Cc1cncn1C
• InChI: InChI=1S/C13H19N5O/c1-10-15-13(16-19-10)11-4-3-5-18(7-11)8-12-6-14-9-17(12)2/h6,9,11H,3-5,7-8H2,1-2H3
• InChIKey: SMYIUOFSTHLWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-[(3-methylimidazol-4-yl)methyl]piperidine
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1134807
• LogD (pH = 7.4): 0.40850246
• Log P: 0.73503053
• 摩尔折射率: 73.6531 cm^3
• 极化性: 27.159002 Å^3
• 极化表面积: 59.98 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: 0
• Log P: -0.53
• LOG S: -0.96
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3