3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(3-phenylpropyl)piperidine

• ChemBase编号: 850151
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c([nH]nc1C)C1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C17H24N4/c1-14-18-17(20-19-14)16-10-6-12-21(13-16)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,18,19,20)
• InChIKey: DJRLUDOTZUPGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(3-phenylpropyl)piperidine
• IUPAC传统名: 3-(5-methyl-2H-1,2,4-triazol-3-yl)-1-(3-phenylpropyl)piperidine
• 别名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(3-phenylpropyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.453013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.00950728
• LogD (pH = 7.4): 1.6078985
• Log P: 3.1601107
• 摩尔折射率: 87.5255 cm^3
• 极化性: 32.993706 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.55
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5