{4-[(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 439498
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C21H22FN3O2/c1-14-3-2-4-18-23-19(20(22)25(14)18)21(27)24-10-9-17(12-24)11-15-5-7-16(13-26)8-6-15/h2-8,17,26H,9-13H2,1H3
• InChIKey: OSIBEKWVHWKXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: [4-({1-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2561324
• LogD (pH = 7.4): 2.2562118
• Log P: 2.2562127
• 摩尔折射率: 103.2813 cm^3
• 极化性: 38.09324 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.25
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4