4-(2-fluorophenoxy)-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 449966
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1F)C
• InChI: InChI=1S/C24H27FN2O3/c1-16-14-18(8-9-22(16)28-3)24-26-21(17(2)29-24)15-27-12-10-19(11-13-27)30-23-7-5-4-6-20(23)25/h4-9,14,19H,10-13,15H2,1-3H3
• InChIKey: LZNWOKXUZHVDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(2-fluorophenoxy)-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(2-fluorophenoxy)-1-{[2-(4-methoxy-3-methylphenyl)-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): 2.491174
• LogD (pH = 7.4): 4.048238
• Log P: 4.3130007
• 摩尔折射率: 124.7442 cm^3
• 极化性: 44.394844 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.45
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5