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

• ChemBase编号: 794535
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: n1n(cc(n1)c1cc(Cl)ccc1)C1CCN(C(=O)c2ncc[nH]2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nnn(c1)C1CCN(CC1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C17H17ClN6O/c18-13-3-1-2-12(10-13)15-11-24(22-21-15)14-4-8-23(9-5-14)17(25)16-19-6-7-20-16/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,19,20)
• InChIKey: PIASPGIKJDJLRT-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]-1-(1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-chlorophenyl)-1,2,3-triazol-1-yl]-1-(1H-imidazole-2-carbonyl)piperidine
• 别名: 4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1H-imidazol-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.825191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0219922
• LogD (pH = 7.4): 2.0227034
• Log P: 2.0243
• 摩尔折射率: 105.7122 cm^3
• 极化性: 36.823177 Å^3
• 极化表面积: 79.7 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: 1.06
• LOG S: -2.7
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3