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

• ChemBase编号: 434368
• 分子式: C25H29FN2O4
• 平均质量: 440.5071632
• 单一同位素质量: 440.21113564
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C25H29FN2O4/c1-17-23(27-25(32-17)19-6-11-22(26)24(13-19)30-3)15-28-12-4-5-18(14-28)16-31-21-9-7-20(29-2)8-10-21/h6-11,13,18H,4-5,12,14-16H2,1-3H3
• InChIKey: UUCLJVQBOBDWTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8357079
• LogD (pH = 7.4): 3.5735834
• Log P: 4.1440654
• 摩尔折射率: 130.8854 cm^3
• 极化性: 46.997757 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.88
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6