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

• ChemBase编号: 853893
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n12c(nc(c1)CCC(=O)N1C(CN(c3c(C)cccc3)CC1)C)cccc2
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1nc2n(c1)cccc2)c1ccccc1C
• InChI: InChI=1S/C22H26N4O/c1-17-7-3-4-8-20(17)24-13-14-26(18(2)15-24)22(27)11-10-19-16-25-12-6-5-9-21(25)23-19/h3-9,12,16,18H,10-11,13-15H2,1-2H3
• InChIKey: UMEZXQNEYZXCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 2-{3-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-3-oxopropyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2765605
• LogD (pH = 7.4): 2.9969482
• Log P: 3.0244281
• 摩尔折射率: 109.0454 cm^3
• 极化性: 40.999886 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.61
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4