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

• ChemBase编号: 719696
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CCCC)CCC2)noc(c1)C
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-4-7-15-12-22(20-18-15)11-14-6-5-8-21(10-14)17(23)16-9-13(2)24-19-16/h9,12,14H,3-8,10-11H2,1-2H3
• InChIKey: XXVXODSLGUCRNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.301258
• LogD (pH = 7.4): 2.3012629
• Log P: 2.3012629
• 摩尔折射率: 103.0705 cm^3
• 极化性: 34.101555 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.63
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6