2-(4-fluorophenyl)-N-[2-(piperidin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 475544
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCN1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C21H23FN4O/c22-18-7-4-16(5-8-18)19-15-26-14-17(6-9-20(26)24-19)21(27)23-10-13-25-11-2-1-3-12-25/h4-9,14-15H,1-3,10-13H2,(H,23,27)
• InChIKey: UNHPWKVMTPPPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(piperidin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(piperidin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(2-piperidin-1-ylethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10243589
• LogD (pH = 7.4): 2.0308104
• Log P: 2.878654
• 摩尔折射率: 105.0532 cm^3
• 极化性: 40.40461 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5