1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 648033
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(cc(n2cnnc2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1C(=O)N1CCC(CC1)c1ncc[nH]1)n1cnnc1
• InChI: InChI=1S/C17H17ClN6O/c18-15-9-13(24-10-21-22-11-24)1-2-14(15)17(25)23-7-3-12(4-8-23)16-19-5-6-20-16/h1-2,5-6,9-12H,3-4,7-8H2,(H,19,20)
• InChIKey: XNKRCZTWZVWNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]-4-(1H-imidazol-2-yl)piperidine
• 别名: 1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1839011
• LogD (pH = 7.4): 0.90704405
• Log P: 0.9522926
• 摩尔折射率: 107.0909 cm^3
• 极化性: 36.168804 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: 0.55
• LOG S: -2.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3