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

• ChemBase编号: 626495
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3ccccc3)CC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-13-17(19-12-25-13)18(24)22-9-7-15(8-10-22)23-11-16(20-21-23)14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3
• InChIKey: KSUHLCVZOPPWOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6884828
• LogD (pH = 7.4): 1.6884836
• Log P: 1.6884837
• 摩尔折射率: 103.9625 cm^3
• 极化性: 35.87491 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: 0.39
• LOG S: -1.99
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3