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

• ChemBase编号: 606896
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(c2nc(C3CN(C(=O)CC3)CCc3ccccc3)on2)nc2n(c1)cccc2
• Canonical SMILES: O=C1CCC(CN1CCc1ccccc1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C22H21N5O2/c28-20-10-9-17(14-27(20)13-11-16-6-2-1-3-7-16)22-24-21(25-29-22)18-15-26-12-5-4-8-19(26)23-18/h1-8,12,15,17H,9-11,13-14H2
• InChIKey: FXSPZWIGKPYWRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3524776
• LogD (pH = 7.4): 3.4010434
• Log P: 3.4017007
• 摩尔折射率: 120.5977 cm^3
• 极化性: 41.654762 Å^3
• 极化表面积: 76.53 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: 3.63
• LOG S: -5.12
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5