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

• ChemBase编号: 495822
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(onc1COc1ccccc1)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-2-8-16(9-3-1)25-15-19-22-20(26-23-19)14-24-13-7-5-11-18(24)17-10-4-6-12-21-17/h1-4,6,8-10,12,18H,5,7,11,13-15H2
• InChIKey: IXCQWMKWJLWUAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1563306
• LogD (pH = 7.4): 3.506427
• Log P: 3.5133514
• 摩尔折射率: 98.9511 cm^3
• 极化性: 38.08392 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: 2.47
• LOG S: -2.96
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6