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

• ChemBase编号: 728546
• 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)CN1CCC(Oc2cc(ccc2)C)CC1)c1c(F)cccc1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C23H25FN2O2/c1-16-6-5-7-19(14-16)28-18-10-12-26(13-11-18)15-22-17(2)27-23(25-22)20-8-3-4-9-21(20)24/h3-9,14,18H,10-13,15H2,1-2H3
• InChIKey: LDQLEUURVBIIPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5909321
• LogD (pH = 7.4): 4.177466
• Log P: 4.470672
• 摩尔折射率: 118.281 cm^3
• 极化性: 41.883244 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: 4.56
• LOG S: -4.93
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5