3-(azocan-1-yl)-1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 700736
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1c(onc1CC1CCN(C(=O)CCN2CCCCCCC2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C1CC1)CCN1CCCCCCC1
• InChI: InChI=1S/C21H34N4O2/c26-20(10-13-24-11-4-2-1-3-5-12-24)25-14-8-17(9-15-25)16-19-22-21(27-23-19)18-6-7-18/h17-18H,1-16H2
• InChIKey: MOXLIHYZUAICLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(azocan-1-yl)-1-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7124219
• LogD (pH = 7.4): 0.29738522
• Log P: 2.8745425
• 摩尔折射率: 107.1834 cm^3
• 极化性: 40.825733 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.4
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6