5-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 444515
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c26-21(19-14-23-27-20(19)16-6-2-1-3-7-16)24-17-9-12-25(13-10-17)15-18-8-4-5-11-22-18/h1-8,11,14,17H,9-10,12-13,15H2,(H,24,26)
• InChIKey: HRDUOIZWHMPNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-4-carboxamide
• 别名: 5-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.968887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.014788588
• LogD (pH = 7.4): 1.4266057
• Log P: 1.5944128
• 摩尔折射率: 103.8734 cm^3
• 极化性: 40.652267 Å^3
• 极化表面积: 71.26 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: 0.6
• LOG S: -1.05
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5