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

• ChemBase编号: 664612
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccn1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H26N4O/c1-17-21(16-28-13-6-5-9-22(28)23-25-12-14-27(23)2)26-24(29-17)20-11-10-18-7-3-4-8-19(18)15-20/h3-4,7-8,10-12,14-15,22H,5-6,9,13,16H2,1-2H3
• InChIKey: ORAIISYBKYHHSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0984583
• LogD (pH = 7.4): 4.066165
• Log P: 4.116982
• 摩尔折射率: 125.1678 cm^3
• 极化性: 45.924114 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.09
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4