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

• ChemBase编号: 650941
• 分子式: C25H29FN2O4
• 平均质量: 440.5071632
• 单一同位素质量: 440.21113564
• SMILES: c1(nc(c(o1)C)CN1CC(COc2cc(F)ccc2)CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCCC(C1)COc1cccc(c1)F)OC
• InChI: InChI=1S/C25H29FN2O4/c1-17-23(27-25(32-17)22-13-20(29-2)9-10-24(22)30-3)15-28-11-5-6-18(14-28)16-31-21-8-4-7-19(26)12-21/h4,7-10,12-13,18H,5-6,11,14-16H2,1-3H3
• InChIKey: JELHWQANQIKVNZ-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}-3-(3-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(3-fluorophenoxymethyl)piperidine
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-[(3-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9284617
• LogD (pH = 7.4): 3.6435862
• Log P: 4.1440654
• 摩尔折射率: 130.8854 cm^3
• 极化性: 47.00368 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: 4.33
• LOG S: -4.9
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6