N-benzyl-3-[(4-hydroxypiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 391983
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(CC1)O)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-24(15-17-7-3-2-4-8-17)22(28)21-19(16-25-13-10-18(27)11-14-25)26-12-6-5-9-20(26)23-21/h2-9,12,18,27H,10-11,13-16H2,1H3
• InChIKey: BAQPPDKFEZDQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(4-hydroxypiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-[(4-hydroxypiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-[(4-hydroxy-1-piperidinyl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5248174
• LogD (pH = 7.4): 1.0581021
• Log P: 1.3473228
• 摩尔折射率: 111.1933 cm^3
• 极化性: 41.864464 Å^3
• 极化表面积: 61.08 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.06
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5