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

• ChemBase编号: 709469
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c1(c2nc(C3CN(C(=O)CC3)CCN3CCOCC3)on2)nc2n(c1)cccc2
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C20H24N6O3/c27-18-5-4-15(13-26(18)8-7-24-9-11-28-12-10-24)20-22-19(23-29-20)16-14-25-6-2-1-3-17(25)21-16/h1-3,6,14-15H,4-5,7-13H2
• InChIKey: FIFMJALKWKDBJO-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-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.36410722
• LogD (pH = 7.4): 1.0879514
• Log P: 1.1098361
• 摩尔折射率: 118.3237 cm^3
• 极化性: 40.951775 Å^3
• 极化表面积: 89.0 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: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.12
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 5