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

• ChemBase编号: 562679
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(noc(c1)C)C(=O)N1CCC(Cn2nnc(c2)c2ccccc2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-14-11-17(21-26-14)19(25)23-9-7-15(8-10-23)12-24-13-18(20-22-24)16-5-3-2-4-6-16/h2-6,11,13,15H,7-10,12H2,1H3
• InChIKey: RNKAKLLBFHFPRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5717375
• LogD (pH = 7.4): 2.5717385
• Log P: 2.5717385
• 摩尔折射率: 109.5131 cm^3
• 极化性: 37.63822 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: 1.43
• LOG S: -2.98
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4