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

• ChemBase编号: 833260
• 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)Cc3cc(F)ccc3)on2)nc2n(c1)cccc2
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C21H18FN5O2/c22-16-5-3-4-14(10-16)11-27-12-15(7-8-19(27)28)21-24-20(25-29-21)17-13-26-9-2-1-6-18(26)23-17/h1-6,9-10,13,15H,7-8,11-12H2
• InChIKey: KGRUXIBIEOZDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-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-[(3-fluorophenyl)methyl]-5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-2-one
• 别名: 1-(3-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: 39.50175 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