1-methyl-4-({5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 698564
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(onc1CC1CCN(CC1)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C16H19N7O/c1-23-8-6-11(7-9-23)10-14-17-16(24-20-14)13-5-3-2-4-12(13)15-18-21-22-19-15/h2-5,11H,6-10H2,1H3,(H,18,19,21,22)
• InChIKey: HUGUGFPWQFXNRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1349826
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22321226
• LogD (pH = 7.4): 0.27538422
• Log P: 0.23633717
• 摩尔折射率: 114.0637 cm^3
• 极化性: 34.67517 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.02
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 4