5-cyclopropyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 422855
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: o1c(nnc1NCCCOC1CCN(CC1)C)C1CC1
• Canonical SMILES: CN1CCC(CC1)OCCCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C14H24N4O2/c1-18-8-5-12(6-9-18)19-10-2-7-15-14-17-16-13(20-14)11-3-4-11/h11-12H,2-10H2,1H3,(H,15,17)
• InChIKey: OHTQINMSUPLRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.010779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1442788
• LogD (pH = 7.4): -1.5487741
• Log P: 0.054364983
• 摩尔折射率: 79.8506 cm^3
• 极化性: 29.387083 Å^3
• 极化表面积: 63.42 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.29
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 7