1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 853803
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)c2noc(c2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C21H19N5O2/c27-21(17-14-18(28-24-17)15-6-2-1-3-7-15)25-12-9-16(10-13-25)20-23-22-19-8-4-5-11-26(19)20/h1-8,11,14,16H,9-10,12-13H2
• InChIKey: PNKGIGXWHMVUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-{1-[(5-phenyl-3-isoxazolyl)carbonyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8072886
• LogD (pH = 7.4): 1.8074769
• Log P: 1.8074793
• 摩尔折射率: 107.345 cm^3
• 极化性: 40.257904 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.13
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3