tert-butyl 4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methoxy}piperidine-1-carboxylate

• ChemBase编号: 129170
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: CC(C)(C)OC(=O)N1CCC(CC1)OCc1nc(no1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1onc(n1)c1ccncc1)OC(C)(C)C
• InChI: InChI=1S/C18H24N4O4/c1-18(2,3)25-17(23)22-10-6-14(7-11-22)24-12-15-20-16(21-26-15)13-4-8-19-9-5-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3
• InChIKey: LHZWKWCEAXQUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methoxy}piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methoxy}piperidine-1-carboxylate
• 别名: PSN-632,408

登记号

• CAS号: 857652-30-3
• PubChem SID: 162223467
• PubChem CID: 11462546
• 维基百科标题: PSN-632,408

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7628627
• LogD (pH = 7.4): 1.7633996
• Log P: 1.7634064
• 摩尔折射率: 105.9739 cm^3
• 极化性: 36.985855 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true