4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 346469
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n12c(nc(c1)CCC(=O)N1CC(=O)N(Cc3cc(ccc3)C)CC1)cccc2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-17-5-4-6-18(13-17)14-25-11-12-26(16-22(25)28)21(27)9-8-19-15-24-10-3-2-7-20(24)23-19/h2-7,10,13,15H,8-9,11-12,14,16H2,1H3
• InChIKey: CGNMAQSKCDSHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416956
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8015773
• LogD (pH = 7.4): 1.5135823
• Log P: 1.5409542
• 摩尔折射率: 108.4218 cm^3
• 极化性: 41.060577 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.85
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 5