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

• ChemBase编号: 697659
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C3CC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-14-16(11(2)24-19-14)17(23)21-8-6-13(7-9-21)22-10-15(18-20-22)12-4-5-12/h10,12-13H,3-9H2,1-2H3
• InChIKey: KNHBAYNJDOSVJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4352733
• LogD (pH = 7.4): 1.4352839
• Log P: 1.435284
• 摩尔折射率: 101.512 cm^3
• 极化性: 33.305 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.1
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4