4-{1-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl}morpholine

• ChemBase编号: 677444
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c([nH]nc1C1CCOCC1)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: O1CCN(CC1)C1(CCCCC1)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-6-17(7-3-1,21-8-12-23-13-9-21)16-18-15(19-20-16)14-4-10-22-11-5-14/h14H,1-13H2,(H,18,19,20)
• InChIKey: CKLHZOYHQGFGKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl}morpholine
• IUPAC传统名: 4-{1-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]cyclohexyl}morpholine
• 别名: 4-{1-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl}morpholine

理论计算性质

JChem

• Acid pKa: 8.898734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5602213
• LogD (pH = 7.4): 1.9669609
• Log P: 1.9892571
• 摩尔折射率: 90.2928 cm^3
• 极化性: 34.533268 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.51
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3