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

• ChemBase编号: 640071
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: n1c(oc(n1)CN1C(CCN2CCOCC2)CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H27FN4O2/c21-17-5-3-4-16(14-17)20-23-22-19(27-20)15-25-8-2-1-6-18(25)7-9-24-10-12-26-13-11-24/h3-5,14,18H,1-2,6-13,15H2
• InChIKey: HJUPJDAUSLZNIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2399298
• LogD (pH = 7.4): 0.97421086
• Log P: 1.906958
• 摩尔折射率: 113.9425 cm^3
• 极化性: 39.766872 Å^3
• 极化表面积: 54.63 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: 1.77
• LOG S: -2.43
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6