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

• ChemBase编号: 357100
• 分子式: C18H20F2N6
• 平均质量: 358.3884064
• 单一同位素质量: 358.17175111
• SMILES: n1nc(cn1CC1CN(Cc2ncc[nH]2)CCC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)CC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H20F2N6/c19-15-6-14(7-16(20)8-15)17-11-26(24-23-17)10-13-2-1-5-25(9-13)12-18-21-3-4-22-18/h3-4,6-8,11,13H,1-2,5,9-10,12H2,(H,21,22)
• InChIKey: QNCSHFYTZGASKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 3-{[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]methyl}-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: 3-{[4-(3,5-difluorophenyl)-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): 0.74399406
• LogD (pH = 7.4): 2.2210848
• Log P: 2.5468428
• 摩尔折射率: 105.5801 cm^3
• 极化性: 36.56324 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: 2.19
• LOG S: -2.67
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5