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

• ChemBase编号: 570334
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c(noc1C1CN(CCc2ccccc2)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-2-6-16(7-3-1)10-13-24-12-5-9-18(15-24)20-22-19(23-25-20)17-8-4-11-21-14-17/h1-4,6-8,11,14,18H,5,9-10,12-13,15H2
• InChIKey: CPROQOGLMXKKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2-phenylethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[1-(2-phenylethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 3-{5-[1-(2-phenylethyl)piperidin-3-yl]-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): 0.18157266
• LogD (pH = 7.4): 1.526939
• Log P: 3.6934776
• 摩尔折射率: 109.3089 cm^3
• 极化性: 37.95608 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.79
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5