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

• ChemBase编号: 678385
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: c1(nc(c(o1)C)CN1CC(COc2c(F)cccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN1CCCC(C1)COc1ccccc1F)C
• InChI: InChI=1S/C24H27FN2O3/c1-17-21(26-24(30-17)19-9-3-5-11-22(19)28-2)15-27-13-7-8-18(14-27)16-29-23-12-6-4-10-20(23)25/h3-6,9-12,18H,7-8,13-16H2,1-2H3
• InChIKey: DBAXUJCCLCCYQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1403625
• LogD (pH = 7.4): 3.8396423
• Log P: 4.301737
• 摩尔折射率: 124.4222 cm^3
• 极化性: 44.477882 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.11
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6