2-(4-fluorophenyl)-N-(piperidin-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 776242
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC1CNCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCC1CCCNC1
• InChI: InChI=1S/C20H21FN4O/c21-17-6-3-15(4-7-17)18-13-25-12-16(5-8-19(25)24-18)20(26)23-11-14-2-1-9-22-10-14/h3-8,12-14,22H,1-2,9-11H2,(H,23,26)
• InChIKey: DNZCTNOGYIYHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(piperidin-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(piperidin-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(piperidin-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.239745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2644253
• LogD (pH = 7.4): -0.5307536
• Log P: 2.155559
• 摩尔折射率: 99.7677 cm^3
• 极化性: 38.56243 Å^3
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.67
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 4