1-cyclohexyl-4-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 675826
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1c(onc1CC)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCc1noc(n1)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C15H25N3O/c1-2-14-16-15(19-17-14)12-8-10-18(11-9-12)13-6-4-3-5-7-13/h12-13H,2-11H2,1H3
• InChIKey: MGSWPRPEBSKXDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1273035
• LogD (pH = 7.4): 1.3903402
• Log P: 3.2832963
• 摩尔折射率: 77.1066 cm^3
• 极化性: 29.28649 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.64
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3