1-[(2-fluorophenyl)methyl]-5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-2-one

• ChemBase编号: 770932
• 分子式: C21H18FN5O2
• 平均质量: 391.3983232
• 单一同位素质量: 391.14445306
• SMILES: c1(c2nc(C3CN(C(=O)CC3)Cc3c(F)cccc3)on2)nc2n(c1)cccc2
• Canonical SMILES: O=C1CCC(CN1Cc1ccccc1F)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C21H18FN5O2/c22-16-6-2-1-5-14(16)11-27-12-15(8-9-19(27)28)21-24-20(25-29-21)17-13-26-10-4-3-7-18(26)23-17/h1-7,10,13,15H,8-9,11-12H2
• InChIKey: CKYXAJKICDKIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-5-(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2251487
• LogD (pH = 7.4): 3.2737145
• Log P: 3.2743719
• 摩尔折射率: 116.0591 cm^3
• 极化性: 39.50162 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.78
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4