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

• ChemBase编号: 516889
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)nnn(c1)C1CCCCC1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C19H30N6O/c1-2-10-24-11-8-15(9-12-24)13-18-20-19(26-22-18)17-14-25(23-21-17)16-6-4-3-5-7-16/h14-16H,2-13H2,1H3
• InChIKey: LVWOADWNDIPQPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28244692
• LogD (pH = 7.4): 1.7292488
• Log P: 3.7386487
• 摩尔折射率: 123.8767 cm^3
• 极化性: 39.210358 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.66
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6