3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 555920
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C18H19N5O2/c1-22-12-19-20-17(22)14-8-5-9-23(11-14)18(24)15-10-16(25-21-15)13-6-3-2-4-7-13/h2-4,6-7,10,12,14H,5,8-9,11H2,1H3
• InChIKey: UHTSIAACASEIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2821312
• LogD (pH = 7.4): 1.2822872
• Log P: 1.2822891
• 摩尔折射率: 95.1641 cm^3
• 极化性: 35.880886 Å^3
• 极化表面积: 77.05 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: -0.08
• LOG S: -2.9
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3