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

• ChemBase编号: 523030
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(noc1CN1CCC(Oc2c(F)cccc2)CC1)c1ncccc1
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H19FN4O2/c20-15-5-1-2-7-17(15)25-14-8-11-24(12-9-14)13-18-22-19(23-26-18)16-6-3-4-10-21-16/h1-7,10,14H,8-9,11-13H2
• InChIKey: IKVZCCYOKBWKFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8830156
• LogD (pH = 7.4): 3.087005
• Log P: 3.1795986
• 摩尔折射率: 105.6266 cm^3
• 极化性: 36.61786 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.24
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5