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

• ChemBase编号: 663928
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1nc(c(o1)C)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C23H25FN2O2/c1-17-22(25-23(28-17)19-8-5-9-20(24)14-19)15-26-12-10-21(11-13-26)27-16-18-6-3-2-4-7-18/h2-9,14,21H,10-13,15-16H2,1H3
• InChIKey: IQHBSHXJOVVIHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7725594
• LogD (pH = 7.4): 3.4883788
• Log P: 3.9906986
• 摩尔折射率: 118.3437 cm^3
• 极化性: 41.96623 Å^3
• 极化表面积: 38.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.78
• 极化表面积: 38.5 Å^2