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

• ChemBase编号: 705443
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(C(=O)N2CC(C(=O)Nc3c(Oc4cnccc4)cccc3)CCC2)noc(c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1noc(c1)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H22N4O4/c1-15-12-19(25-30-15)22(28)26-11-5-6-16(14-26)21(27)24-18-8-2-3-9-20(18)29-17-7-4-10-23-13-17/h2-4,7-10,12-13,16H,5-6,11,14H2,1H3,(H,24,27)
• InChIKey: IRVXITQHMKUPBW-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.1206455
• LogD (pH = 7.4): 2.1664984
• Log P: 2.16713
• 摩尔折射率: 111.7386 cm^3
• 极化性: 41.501484 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: 1.41
• LOG S: -4.79
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5