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

• ChemBase编号: 861520
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(O)CCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCCC(C1)O)cccc2)C
• InChI: InChI=1S/C19H28N4O2/c1-3-4-10-21(2)19(25)18-16(14-22-11-7-8-15(24)13-22)23-12-6-5-9-17(23)20-18/h5-6,9,12,15,24H,3-4,7-8,10-11,13-14H2,1-2H3
• InChIKey: LICQLBOGDBAYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-[(3-hydroxypiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-[(3-hydroxypiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-[(3-hydroxypiperidin-1-yl)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): -0.54417825
• LogD (pH = 7.4): 1.0746582
• Log P: 1.4041516
• 摩尔折射率: 100.2335 cm^3
• 极化性: 37.799595 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.33
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6