4-methoxy-1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 510423
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-17-22(16-25-14-12-21(26-2)13-15-25)24-23(27-17)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21H,12-16H2,1-2H3
• InChIKey: GZFBYBNDBUORQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-methoxy-1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methoxypiperidine

理论计算性质

JChem

• LogD (pH = 7.4): 3.2049842
• Log P: 3.7707489
• 摩尔折射率: 118.6509 cm^3
• 极化性: 43.74627 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4684217

Provided by Chembridge

• Log P: 3.54
• LOG S: -4.2
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0