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

• ChemBase编号: 595880
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(nnn1C)c1ccc(c2nc(no2)CC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H21N7O/c1-23-9-7-12(8-10-23)11-15-18-17(25-21-15)14-5-3-13(4-6-14)16-19-22-24(2)20-16/h3-6,12H,7-11H2,1-2H3
• InChIKey: BEGRYRCQCARKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.019239351
• LogD (pH = 7.4): 1.7266463
• Log P: 3.192623
• 摩尔折射率: 129.2797 cm^3
• 极化性: 36.424942 Å^3
• 极化表面积: 85.76 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: 0
• Log P: 2.44
• LOG S: -2.75
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4