4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 602371
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1c(noc1C1CCN(Cc2nc(oc2)C(C)C)CC1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-11(2)15-19-17(23-20-15)13-5-7-21(8-6-13)9-14-10-22-16(18-14)12(3)4/h10-13H,5-9H2,1-4H3
• InChIKey: RZMWODGOAYBOFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidine
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2379324
• LogD (pH = 7.4): 3.333368
• Log P: 3.4021833
• 摩尔折射率: 89.1088 cm^3
• 极化性: 33.688923 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.8
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5