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

• ChemBase编号: 474211
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n12c(nc(c2)c2ccccc2)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)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c24-17-9-7-16(8-10-17)21-20(25)15-6-11-19-22-18(13-23(19)12-15)14-4-2-1-3-5-14/h1-6,11-13,16-17,24H,7-10H2,(H,21,25)/t16-,17-
• InChIKey: UETVUNALYFVVCA-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0887308
• LogD (pH = 7.4): 2.2764392
• Log P: 2.2794936
• 摩尔折射率: 97.3594 cm^3
• 极化性: 38.016533 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: 2.21
• LOG S: -3.53
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3