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

• ChemBase编号: 498428
• 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)CN1CC(O)CCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: OC1CCCN(C1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-24(14-17-8-3-2-4-9-17)22(28)21-19(16-25-12-7-10-18(27)15-25)26-13-6-5-11-20(26)23-21/h2-6,8-9,11,13,18,27H,7,10,12,14-16H2,1H3
• InChIKey: LLDVQTJVLMRIDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14308278
• LogD (pH = 7.4): 1.4755201
• Log P: 1.8047258
• 摩尔折射率: 110.9725 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: 1.98
• LOG S: -3.06
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5