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

• ChemBase编号: 404642
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(nnnc1C)c1ccc(Cc2nc(no2)CC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H23N7O/c1-13-20-22-23-25(13)16-5-3-14(4-6-16)12-18-19-17(21-26-18)11-15-7-9-24(2)10-8-15/h3-6,15H,7-12H2,1-2H3
• InChIKey: CGQKNVDOYFUCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-{[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-methyl-4-[(5-{[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-methyl-4-({5-[4-(5-methyl-1H-tetrazol-1-yl)benzyl]-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): -1.0366282
• LogD (pH = 7.4): 0.6699432
• Log P: 2.1385844
• 摩尔折射率: 102.1381 cm^3
• 极化性: 37.49974 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.13
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5