1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 480949
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N2CC(Cn3cncc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)Cn1cncc1)C
• InChI: InChI=1S/C16H22N4O2/c1-3-14-15(12(2)22-18-14)16(21)20-7-4-5-13(10-20)9-19-8-6-17-11-19/h6,8,11,13H,3-5,7,9-10H2,1-2H3
• InChIKey: OKGDKWXGOJDRLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.55190074
• LogD (pH = 7.4): 1.0161188
• Log P: 1.084497
• 摩尔折射率: 84.8316 cm^3
• 极化性: 31.2806 Å^3
• 极化表面积: 64.16 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: 1.04
• LOG S: -2.8
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3