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

• ChemBase编号: 757391
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: C(=O)(N1CC(c2ncc[nH]2)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H17N7O/c24-16(13-6-2-1-5-12(13)15-19-21-22-20-15)23-9-3-4-11(10-23)14-17-7-8-18-14/h1-2,5-8,11H,3-4,9-10H2,(H,17,18)(H,19,20,21,22)
• InChIKey: JZIXGNFKJKJFTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.131228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.963437
• LogD (pH = 7.4): -0.663195
• Log P: -0.8067555
• 摩尔折射率: 101.3297 cm^3
• 极化性: 33.408222 Å^3
• 极化表面积: 103.45 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: 2
• Log P: -0.74
• LOG S: -2.24
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3