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

• ChemBase编号: 385785
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-17-22(24-23(27-17)20-8-10-21(26-2)11-9-20)16-25-14-12-19(13-15-25)18-6-4-3-5-7-18/h3-11,19H,12-16H2,1-2H3
• InChIKey: YCJQWBHWQCRSHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6285385
• LogD (pH = 7.4): 3.4026406
• Log P: 4.2758555
• 摩尔折射率: 118.288 cm^3
• 极化性: 42.251347 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.81
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4