2-{5-[(3-propoxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine

• ChemBase编号: 852075
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(nc(on1)CN1CC(OCCC)CCC1)c1nccnc1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C15H21N5O2/c1-2-8-21-12-4-3-7-20(10-12)11-14-18-15(19-22-14)13-9-16-5-6-17-13/h5-6,9,12H,2-4,7-8,10-11H2,1H3
• InChIKey: LECOHOHPHJQWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-propoxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine
• IUPAC传统名: 2-{5-[(3-propoxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine
• 别名: 2-{5-[(3-propoxy-1-piperidinyl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.23605008
• LogD (pH = 7.4): 1.1649821
• Log P: 1.3266327
• 摩尔折射率: 92.7964 cm^3
• 极化性: 32.019917 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 0.87
• LOG S: -0.97
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4