4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase编号: 856575
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(noc1C1CCN(c2oc(nn2)CCC)CC1)C(C)C
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C15H23N5O2/c1-4-5-12-17-18-15(21-12)20-8-6-11(7-9-20)14-16-13(10(2)3)19-22-14/h10-11H,4-9H2,1-3H3
• InChIKey: YAIPXGBXTAKKGF-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-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0032113
• LogD (pH = 7.4): 3.0032117
• Log P: 3.0032117
• 摩尔折射率: 85.2329 cm^3
• 极化性: 30.646603 Å^3
• 极化表面积: 81.08 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: 1.3
• LOG S: -2.54
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5