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

• ChemBase编号: 731215
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: C(=O)(N1CC(c2n(ccn2)C)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H19N7O/c1-23-10-8-18-16(23)12-5-4-9-24(11-12)17(25)14-7-3-2-6-13(14)15-19-21-22-20-15/h2-3,6-8,10,12H,4-5,9,11H2,1H3,(H,19,20,21,22)
• InChIKey: WUQCBCVTJBFZPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.130385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6661236
• LogD (pH = 7.4): -0.4275772
• Log P: -0.5396622
• 摩尔折射率: 106.2264 cm^3
• 极化性: 35.16532 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: -0.5
• LOG S: -2.54
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3