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

• ChemBase编号: 542780
• 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)OC)OC)C)CN1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCCC(C1)COc1ccccc1F)C
• InChI: InChI=1S/C25H29FN2O4/c1-17-21(27-25(32-17)19-10-11-23(29-2)24(13-19)30-3)15-28-12-6-7-18(14-28)16-31-22-9-5-4-8-20(22)26/h4-5,8-11,13,18H,6-7,12,14-16H2,1-3H3
• InChIKey: OAQWLYPEOLKNIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9500452
• LogD (pH = 7.4): 3.6590893
• Log P: 4.1440654
• 摩尔折射率: 130.8854 cm^3
• 极化性: 46.999302 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: 4.34
• LOG S: -4.89
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6