4-{[5-(1-cyclohexylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase编号: 386902
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(noc1C1CCN(CC1)C1CCCCC1)CN1CCOCC1
• Canonical SMILES: C1CCC(CC1)N1CCC(CC1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-2-4-16(5-3-1)22-8-6-15(7-9-22)18-19-17(20-24-18)14-21-10-12-23-13-11-21/h15-16H,1-14H2
• InChIKey: UTBZWQLAMRBYNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1824346
• LogD (pH = 7.4): 0.36308298
• Log P: 2.2320986
• 摩尔折射率: 94.9832 cm^3
• 极化性: 36.388153 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.65
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4