1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 559880
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(noc(c1)C)C1N(Cc2ccc(n3cncc3)cc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H22N4O/c1-15-12-18(21-24-15)19-4-2-3-10-22(19)13-16-5-7-17(8-6-16)23-11-9-20-14-23/h5-9,11-12,14,19H,2-4,10,13H2,1H3
• InChIKey: FOFFKGVMEFANSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-{[4-(imidazol-1-yl)phenyl]methyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-[4-(1H-imidazol-1-yl)benzyl]-2-(5-methylisoxazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5980695
• LogD (pH = 7.4): 2.681169
• Log P: 3.1101813
• 摩尔折射率: 105.1185 cm^3
• 极化性: 36.599873 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.48
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4