3-butyl-1-methyl-4-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperazin-2-one

• ChemBase编号: 386871
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c12nc(cn1ccc(c2)C)CN1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C18H26N4O/c1-4-5-6-16-18(23)20(3)9-10-21(16)12-15-13-22-8-7-14(2)11-17(22)19-15/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3
• InChIKey: RDBMUSADNBPKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4097556
• LogD (pH = 7.4): 2.192006
• Log P: 2.2231314
• 摩尔折射率: 92.9492 cm^3
• 极化性: 35.468456 Å^3
• 极化表面积: 40.85 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: 2.51
• LOG S: -3.64
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5