1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine

• ChemBase编号: 371837
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)c1ccccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCC(CC1)c1ccccc1)OC
• InChI: InChI=1S/C24H28N2O3/c1-17-22(16-26-13-11-19(12-14-26)18-7-5-4-6-8-18)25-24(29-17)21-15-20(27-2)9-10-23(21)28-3/h4-10,15,19H,11-14,16H2,1-3H3
• InChIKey: QAOFEHZCVFEQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5321982
• LogD (pH = 7.4): 3.3053849
• Log P: 4.118184
• 摩尔折射率: 124.7512 cm^3
• 极化性: 44.758842 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.66
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4