1-[(2-fluorophenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 604265
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: n12c(nc(c1)CNC(=O)C1CN(C(=O)CC1)Cc1c(F)cccc1)ccc(c2)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H23FN4O2/c1-15-6-8-20-25-18(14-26(20)11-15)10-24-22(29)17-7-9-21(28)27(13-17)12-16-4-2-3-5-19(16)23/h2-6,8,11,14,17H,7,9-10,12-13H2,1H3,(H,24,29)
• InChIKey: AJVZXAHPESHOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.537186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1187115
• LogD (pH = 7.4): 1.8295981
• Log P: 1.8568659
• 摩尔折射率: 108.3994 cm^3
• 极化性: 40.736233 Å^3
• 极化表面积: 66.71 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.39
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5