1-(1,3-oxazole-5-carbonyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 390022
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(Oc4cnccc4)cc3)CC2)ocnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnco1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H20N4O4/c26-20(15-7-10-25(11-8-15)21(27)19-13-23-14-28-19)24-16-3-5-17(6-4-16)29-18-2-1-9-22-12-18/h1-6,9,12-15H,7-8,10-11H2,(H,24,26)
• InChIKey: IAEICPDFDZHSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-oxazole-5-carbonyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,3-oxazole-5-carbonyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(1,3-oxazol-5-ylcarbonyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.43163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87582034
• LogD (pH = 7.4): 0.92252046
• Log P: 0.92315805
• 摩尔折射率: 106.2598 cm^3
• 极化性: 39.73611 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.64
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5