1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 592338
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H18FN5O/c1-11-3-2-4-13-21-14(15(18)23(11)13)17(24)22-9-5-12(6-10-22)16-19-7-8-20-16/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,19,20)
• InChIKey: WJLCDRZZAUHLML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-imidazol-2-yl)piperidine
• 别名: 3-fluoro-2-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18038028
• LogD (pH = 7.4): 0.9034686
• Log P: 0.94871646
• 摩尔折射率: 88.9485 cm^3
• 极化性: 32.495514 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.08
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2