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

• ChemBase编号: 646077
• 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(COc2ccc(F)cc2)CCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C25H29FN2O4/c1-17-23(27-25(32-17)22-11-10-21(29-2)13-24(22)30-3)15-28-12-4-5-18(14-28)16-31-20-8-6-19(26)7-9-20/h6-11,13,18H,4-5,12,14-16H2,1-3H3
• InChIKey: KLQSEJKEUNSWFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8945678
• LogD (pH = 7.4): 3.6186407
• Log P: 4.1440654
• 摩尔折射率: 130.8854 cm^3
• 极化性: 47.0011 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: -4.89
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6