1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 745027
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Cc1nc2n(c1CN1CCCC(C1)c1nnc[nH]1)cccc2
• InChI: InChI=1S/C16H20N6/c1-12-14(22-8-3-2-6-15(22)19-12)10-21-7-4-5-13(9-21)16-17-11-18-20-16/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H,17,18,20)
• InChIKey: YHKYXUQHRMLIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 2-methyl-3-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 10.92204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8865705
• LogD (pH = 7.4): -1.0085727
• Log P: 0.22207017
• 摩尔折射率: 88.202 cm^3
• 极化性: 32.345734 Å^3
• 极化表面积: 62.11 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: 0.99
• LOG S: -1.2
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3