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

• ChemBase编号: 756751
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c(noc1CN1CCC(Cc2c(F)cccc2)CC1)c1ncccc1
• Canonical SMILES: Fc1ccccc1CC1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H21FN4O/c21-17-6-2-1-5-16(17)13-15-8-11-25(12-9-15)14-19-23-20(24-26-19)18-7-3-4-10-22-18/h1-7,10,15H,8-9,11-14H2
• InChIKey: JXDDZYLDCKMMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-(5-{[4-(2-fluorobenzyl)-1-piperidinyl]methyl}-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): 2.270631
• LogD (pH = 7.4): 3.8953042
• Log P: 4.2282896
• 摩尔折射率: 109.029 cm^3
• 极化性: 37.68862 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: 3.51
• LOG S: -3.67
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5