4-methyl-1-{[5-(3-methyl-1H-1,2,4-triazol-5-yl)furan-2-yl]methyl}piperidine

• ChemBase编号: 822452
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(nc(n[nH]1)C)c1oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)c1[nH]nc(n1)C
• InChI: InChI=1S/C14H20N4O/c1-10-5-7-18(8-6-10)9-12-3-4-13(19-12)14-15-11(2)16-17-14/h3-4,10H,5-9H2,1-2H3,(H,15,16,17)
• InChIKey: KHVSFFZKGQPOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.10781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.004472
• LogD (pH = 7.4): 0.6421994
• Log P: 1.1425476
• 摩尔折射率: 86.1472 cm^3
• 极化性: 28.848412 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.67
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3