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

• ChemBase编号: 722581
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(c2nc(C3CN(C(=O)CC3)Cc3cc(OC)ccc3)on2)nc2n(c1)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C22H21N5O3/c1-29-17-6-4-5-15(11-17)12-27-13-16(8-9-20(27)28)22-24-21(25-30-22)18-14-26-10-3-2-7-19(26)23-18/h2-7,10-11,14,16H,8-9,12-13H2,1H3
• InChIKey: XFXIRIUZZGXOGS-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-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 5-(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.882094
• LogD (pH = 7.4): 2.9306595
• Log P: 2.9313169
• 摩尔折射率: 122.3059 cm^3
• 极化性: 42.339214 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.75
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5