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

• ChemBase编号: 738868
• 分子式: C23H24F2N2O2
• 平均质量: 398.4456664
• 单一同位素质量: 398.18058446
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(C)cccc2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1C)C
• InChI: InChI=1S/C23H24F2N2O2/c1-15-5-3-4-6-22(15)29-18-9-11-27(12-10-18)14-21-16(2)28-23(26-21)19-8-7-17(24)13-20(19)25/h3-8,13,18H,9-12,14H2,1-2H3
• InChIKey: PNLXJYBGVFEGAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7671397
• LogD (pH = 7.4): 4.3368797
• Log P: 4.6133738
• 摩尔折射率: 118.4974 cm^3
• 极化性: 41.552086 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: 4.71
• LOG S: -5.44
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5