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

• ChemBase编号: 782085
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: c1(nc(c(o1)C)CN1C(CCc2ccccc2)CCCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCCC1CCc1ccccc1)C
• InChI: InChI=1S/C26H32N2O3/c1-19-23(27-26(31-19)22-13-9-14-24(29-2)25(22)30-3)18-28-17-8-7-12-21(28)16-15-20-10-5-4-6-11-20/h4-6,9-11,13-14,21H,7-8,12,15-18H2,1-3H3
• InChIKey: DWWWSKTWWLSONO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1685352
• LogD (pH = 7.4): 3.8646297
• Log P: 5.214831
• 摩尔折射率: 133.7464 cm^3
• 极化性: 48.450882 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.54
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6