4-(1H-imidazol-2-yl)-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine

• ChemBase编号: 419778
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H19N7O/c1-23-21-16(20-22-23)12-2-4-14(5-3-12)17(25)24-10-6-13(7-11-24)15-18-8-9-19-15/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,18,19)
• InChIKey: IIILQPLFTRZEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89460534
• LogD (pH = 7.4): 1.6609731
• Log P: 1.7071717
• 摩尔折射率: 116.6997 cm^3
• 极化性: 35.157124 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.93
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3