4-{5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 771877
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(noc1c1ccc(CN2CCCCC2)cc1)c1ccncc1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(cc1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H20N4O/c1-2-12-23(13-3-1)14-15-4-6-17(7-5-15)19-21-18(22-24-19)16-8-10-20-11-9-16/h4-11H,1-3,12-14H2
• InChIKey: LJBKXOIJRXGZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 4-{5-[4-(1-piperidinylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.332218
• LogD (pH = 7.4): 1.9091678
• Log P: 3.6938453
• 摩尔折射率: 115.7146 cm^3
• 极化性: 36.963993 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.45
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4