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

• ChemBase编号: 519138
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1c(onc1CCC)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C17H30N4O2/c1-2-5-16-18-17(23-19-16)14-21-8-4-3-6-15(21)7-9-20-10-12-22-13-11-20/h15H,2-14H2,1H3
• InChIKey: PLEHOZRIBSSXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-(2-{1-[(3-propyl-1,2,4-oxadiazol-5-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): -0.6145717
• LogD (pH = 7.4): 1.4896793
• Log P: 2.1105669
• 摩尔折射率: 92.1673 cm^3
• 极化性: 35.273365 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: 0.17
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5