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

• ChemBase编号: 614653
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)nnn(c1)CCCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-25-12-9-17(10-13-25)14-19-21-20(27-23-19)18-15-26(24-22-18)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3
• InChIKey: JGFBONKNWGIIKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45179394
• LogD (pH = 7.4): 2.161741
• Log P: 3.6195338
• 摩尔折射率: 127.5585 cm^3
• 极化性: 40.245216 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7