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

• ChemBase编号: 750795
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(oc(nn1)CCC)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C16H28N4O2/c1-3-4-15-17-18-16(22-15)20-7-5-14(6-8-20)13(2)19-9-11-21-12-10-19/h13-14H,3-12H2,1-2H3
• InChIKey: HCEDSCBQDZBYAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94668496
• LogD (pH = 7.4): 0.82741743
• Log P: 1.7006301
• 摩尔折射率: 88.3165 cm^3
• 极化性: 33.05713 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.25
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5