2-(4-fluorophenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 373221
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O2/c21-15-4-1-13(2-5-15)18-12-24-11-14(3-10-19(24)23-18)20(26)22-16-6-8-17(25)9-7-16/h1-5,10-12,16-17,25H,6-9H2,(H,22,26)/t16-,17-
• InChIKey: MIXKMHZWZRKZEN-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(trans-4-hydroxycyclohexyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.293613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2305696
• LogD (pH = 7.4): 2.4191236
• Log P: 2.4221954
• 摩尔折射率: 97.5758 cm^3
• 极化性: 37.658928 Å^3
• 极化表面积: 66.63 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: 2
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3