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

• ChemBase编号: 709588
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: n1c(onc1C)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: Cc1noc(n1)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C14H23N3O/c1-11-15-14(18-16-11)12-7-9-17(10-8-12)13-5-3-2-4-6-13/h12-13H,2-10H2,1H3
• InChIKey: LEAZTCDMQBPBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-cyclohexyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-cyclohexyl-4-(3-methyl-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): -0.7771718
• LogD (pH = 7.4): 0.73925394
• Log P: 2.6343265
• 摩尔折射率: 72.4797 cm^3
• 极化性: 27.44707 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.08
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 2