N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 733068
• 分子式: C32H32FN5O2
• 平均质量: 537.6271832
• 单一同位素质量: 537.25400351
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1c(nc2c(c1)cccc2C)N1CC(O)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(cc1CN(C(=O)c1nc3n(c1)cccc3)CCc1ccc(cc1)F)cccc2C
• InChI: InChI=1S/C32H32FN5O2/c1-22-6-4-7-24-18-25(31(35-30(22)24)37-16-5-8-27(39)20-37)19-38(17-14-23-10-12-26(33)13-11-23)32(40)28-21-36-15-3-2-9-29(36)34-28/h2-4,6-7,9-13,15,18,21,27,39H,5,8,14,16-17,19-20H2,1H3
• InChIKey: WGLXHSPYNLXYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.175969
• LogD (pH = 7.4): 5.467395
• Log P: 5.4727416
• 摩尔折射率: 155.8409 cm^3
• 极化性: 59.09489 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.67
• LOG S: -7.35
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7