2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 368296
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: n12c(nc(c1)CNC(=O)CC1N(Cc3cc(c(cc3)OC)C)CCNC1=O)cccc2C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C24H29N5O3/c1-16-11-18(7-8-21(16)32-3)14-28-10-9-25-24(31)20(28)12-23(30)26-13-19-15-29-17(2)5-4-6-22(29)27-19/h4-8,11,15,20H,9-10,12-14H2,1-3H3,(H,25,31)(H,26,30)
• InChIKey: CXPHKJNHGIAFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.654494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18276697
• LogD (pH = 7.4): 1.083572
• Log P: 1.1290803
• 摩尔折射率: 123.3063 cm^3
• 极化性: 46.874237 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.91
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6