1-cyclohexyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 539819
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1c(noc1C1CCN(CC1)C1CCCCC1)C1COCC1
• Canonical SMILES: C1CCC(CC1)N1CCC(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H27N3O2/c1-2-4-15(5-3-1)20-9-6-13(7-10-20)17-18-16(19-22-17)14-8-11-21-12-14/h13-15H,1-12H2
• InChIKey: OVBJTOSZZPFYLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-cyclohexyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-cyclohexyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.743821
• LogD (pH = 7.4): 0.77717954
• Log P: 2.664279
• 摩尔折射率: 86.4754 cm^3
• 极化性: 32.944893 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3