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

• ChemBase编号: 758113
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1C)C1CCN(Cc2cc(OCc3ncccc3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-16-23-21(24-27-16)18-8-11-25(12-9-18)14-17-5-4-7-20(13-17)26-15-19-6-2-3-10-22-19/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3
• InChIKey: CQTQWFPWJWETSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5859577
• LogD (pH = 7.4): 2.3746796
• Log P: 3.118766
• 摩尔折射率: 104.4748 cm^3
• 极化性: 39.765854 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: 1.87
• LOG S: -1.15
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6