3-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase编号: 750848
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: n1nc(cn1CC1CN(Cc2ncc[nH]2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)CC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H21FN6/c19-16-5-3-15(4-6-16)17-12-25(23-22-17)11-14-2-1-9-24(10-14)13-18-20-7-8-21-18/h3-8,12,14H,1-2,9-11,13H2,(H,20,21)
• InChIKey: ZVGWWJHDBZTMIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5954172
• LogD (pH = 7.4): 2.0751617
• Log P: 2.4041407
• 摩尔折射率: 105.3637 cm^3
• 极化性: 36.875343 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.42
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5