N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 459344
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n12c(nc(c1)CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1)ccc(c2)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C24H28N4O2/c1-18-9-11-22-26-21(17-28(22)15-18)14-25-24(30)20-10-12-23(29)27(16-20)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9,11,15,17,20H,5,8,10,12-14,16H2,1H3,(H,25,30)
• InChIKey: JTJQKZSPPUFKHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7092395
• LogD (pH = 7.4): 2.4201267
• Log P: 2.447394
• 摩尔折射率: 117.539 cm^3
• 极化性: 44.742794 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.94
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 7