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

• ChemBase编号: 501409
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1nc(cn1CC1CCN(Cc2nc([nH]c2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)CC1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C20H26N6/c1-15-3-5-18(6-4-15)20-14-26(24-23-20)12-17-7-9-25(10-8-17)13-19-11-21-16(2)22-19/h3-6,11,14,17H,7-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: HAYCWGLQQDMNBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74781847
• LogD (pH = 7.4): 2.3338416
• Log P: 2.8646736
• 摩尔折射率: 114.8788 cm^3
• 极化性: 40.775787 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: 2.63
• LOG S: -2.99
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5