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

• ChemBase编号: 833354
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(onc1CC1CCN(CC1)C)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C17H21N7O/c1-23-8-6-13(7-9-23)10-16-19-17(25-20-16)15-4-2-14(3-5-15)11-24-12-18-21-22-24/h2-5,12-13H,6-11H2,1H3
• InChIKey: RJENJBQXAMXSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[4-(1,2,3,4-tetrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-({5-[4-(1H-tetrazol-1-ylmethyl)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): -1.16136
• LogD (pH = 7.4): 0.5459644
• Log P: 2.0122051
• 摩尔折射率: 118.7907 cm^3
• 极化性: 35.753506 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: 1.97
• LOG S: -2.35
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5