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

• ChemBase编号: 684301
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H20N4O3/c1-10-12(9-21-2)13(18-22-10)15(20)19-7-3-4-11(8-19)14-16-5-6-17-14/h5-6,11H,3-4,7-9H2,1-2H3,(H,16,17)
• InChIKey: DIXPOIWLGOKWPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22884282
• LogD (pH = 7.4): 0.48445016
• Log P: 0.5271764
• 摩尔折射率: 81.7543 cm^3
• 极化性: 30.253954 Å^3
• 极化表面积: 84.25 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: 1
• Log P: -1.55
• LOG S: -1.41
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4