1-(4-methoxyphenyl)-3-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-one

• ChemBase编号: 760575
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n2c(nc1C)cccc2)CN1C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-15-19(25-11-5-4-6-20(25)22-15)14-23-12-13-24(21(26)16(23)2)17-7-9-18(27-3)10-8-17/h4-11,16H,12-14H2,1-3H3
• InChIKey: DGFPOTKPHRZGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.565453
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8353015
• LogD (pH = 7.4): 1.7322319
• Log P: 1.7682368
• 摩尔折射率: 105.414 cm^3
• 极化性: 40.201454 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.02
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4