4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 720101
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C21H21FN4O2/c1-14-6-8-16(9-7-14)12-24-10-11-25(13-18(24)27)21(28)19-20(22)26-15(2)4-3-5-17(26)23-19/h3-9H,10-13H2,1-2H3
• InChIKey: VAHRVPVEZIEPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402037
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8591018
• LogD (pH = 7.4): 1.8591809
• Log P: 1.859182
• 摩尔折射率: 105.1418 cm^3
• 极化性: 38.62969 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.23
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3