2-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 698688
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-18-16-27-17-21(7-8-22(27)25-18)23(28)24-15-20-10-13-26(14-11-20)12-9-19-5-3-2-4-6-19/h2-8,16-17,20H,9-15H2,1H3,(H,24,28)
• InChIKey: IJADYSYQIYNROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.275769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5214685
• LogD (pH = 7.4): 0.53373975
• Log P: 2.4657772
• 摩尔折射率: 114.1397 cm^3
• 极化性: 42.941437 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.78
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6