2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethan-1-ol

• ChemBase编号: 776541
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: n1c(onc1CCC)CN1C(CCO)CCCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCCC1CCO
• InChI: InChI=1S/C13H23N3O2/c1-2-5-12-14-13(18-15-12)10-16-8-4-3-6-11(16)7-9-17/h11,17H,2-10H2,1H3
• InChIKey: VEECALCOEVGJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethanol
• 别名: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.924106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009894853
• LogD (pH = 7.4): 1.4992349
• Log P: 1.7103459
• 摩尔折射率: 71.366 cm^3
• 极化性: 27.046556 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.33
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4