2-(1-benzylpiperidin-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 354776
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-21(23-20-15-22-19-8-4-5-11-25(19)20)14-17-9-12-24(13-10-17)16-18-6-2-1-3-7-18/h1-3,6-7,15,17H,4-5,8-14,16H2,(H,23,26)
• InChIKey: PHGMNVCIUHJSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzylpiperidin-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-(1-benzylpiperidin-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(1-benzylpiperidin-4-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 104.8768 cm^3
• 极化性: 39.944595 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.826054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1927483
• LogD (pH = 7.4): 1.1195344
• Log P: 2.59979

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.96