2-(5-methyl-1,2-oxazol-3-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 526405
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(noc(c1)C)C1N(Cc2n(ccn2)CCC)CCCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C16H24N4O/c1-3-8-19-10-7-17-16(19)12-20-9-5-4-6-15(20)14-11-13(2)21-18-14/h7,10-11,15H,3-6,8-9,12H2,1-2H3
• InChIKey: JYCYUTMAXQMWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidine
• 别名: 2-(5-methylisoxazol-3-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6782459
• LogD (pH = 7.4): 2.3782692
• Log P: 2.4047196
• 摩尔折射率: 83.6212 cm^3
• 极化性: 31.768566 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.05
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5