{3-[(2,4-difluorophenyl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl}methanol

• ChemBase编号: 360636
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1nc2n(c1)cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O2/c22-16-6-5-15(17(23)10-16)11-21(14-27)7-3-9-26(13-21)20(28)18-12-25-8-2-1-4-19(25)24-18/h1-2,4-6,8,10,12,27H,3,7,9,11,13-14H2
• InChIKey: JUTDHMKCWCBFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6152494
• LogD (pH = 7.4): 2.6196804
• Log P: 2.6197374
• 摩尔折射率: 102.3514 cm^3
• 极化性: 37.892204 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 1.96
• LOG S: -4.74
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4