1-(1,3-oxazole-5-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 588381
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: N1(C(=O)c2ocnc2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnco1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H20N4O4/c26-20(15-5-4-10-25(13-15)21(27)19-12-23-14-28-19)24-17-7-1-2-8-18(17)29-16-6-3-9-22-11-16/h1-3,6-9,11-12,14-15H,4-5,10,13H2,(H,24,26)
• InChIKey: IUFMQRAPLTUOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-oxazole-5-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-oxazole-5-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(1,3-oxazol-5-ylcarbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0325809
• LogD (pH = 7.4): 1.078434
• Log P: 1.0790656
• 摩尔折射率: 106.1058 cm^3
• 极化性: 39.737957 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: -0.03
• LOG S: -3.35
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5