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

• ChemBase编号: 384911
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(noc1C)CC1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H19N5O/c1-10-16-12(17-19-10)8-11-2-6-18(7-3-11)9-13-14-4-5-15-13/h4-5,11H,2-3,6-9H2,1H3,(H,14,15)
• InChIKey: BEXZOLFDTFLFCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57035106
• LogD (pH = 7.4): 0.7088145
• Log P: 0.86563396
• 摩尔折射率: 72.935 cm^3
• 极化性: 27.238886 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.56
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4