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

• ChemBase编号: 391070
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-2-4-18(5-3-1)25-15-19-22-20(26-23-19)14-24-12-8-17(9-13-24)16-6-10-21-11-7-16/h1-7,10-11,17H,8-9,12-15H2
• InChIKey: CLVRMUCQPRMPMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2554591
• LogD (pH = 7.4): 2.7911265
• Log P: 2.9187665
• 摩尔折射率: 99.759 cm^3
• 极化性: 38.00821 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.78
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6