4-{[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 513681
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: n1nc(cn1CC1CCN(C(=O)c2ncc[nH]2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nnn(c1)CC1CCN(CC1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C18H19ClN6O/c19-15-3-1-2-14(10-15)16-12-25(23-22-16)11-13-4-8-24(9-5-13)18(26)17-20-6-7-21-17/h1-3,6-7,10,12-13H,4-5,8-9,11H2,(H,20,21)
• InChIKey: BFTBJRYTUAMNKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.825347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4825923
• LogD (pH = 7.4): 2.4833047
• Log P: 2.484901
• 摩尔折射率: 110.5302 cm^3
• 极化性: 38.582108 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4