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

• ChemBase编号: 858397
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: c1(nc(c(o1)C)CN1C(c2ccc(cc2)F)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN1CCCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C23H25FN2O2/c1-16-20(25-23(28-16)19-7-3-4-9-22(19)27-2)15-26-14-6-5-8-21(26)17-10-12-18(24)13-11-17/h3-4,7,9-13,21H,5-6,8,14-15H2,1-2H3
• InChIKey: SQEOTQGWEXXHBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9386358
• LogD (pH = 7.4): 4.5068917
• Log P: 4.7819743
• 摩尔折射率: 118.1436 cm^3
• 极化性: 41.95347 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.46
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4