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

• ChemBase编号: 551429
• 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)CN1CC(OCc2ccccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)OCc1ccccc1)c1ccccc1F
• InChI: InChI=1S/C23H25FN2O2/c1-17-22(25-23(28-17)20-11-5-6-12-21(20)24)15-26-13-7-10-19(14-26)27-16-18-8-3-2-4-9-18/h2-6,8-9,11-12,19H,7,10,13-16H2,1H3
• InChIKey: GBSWNFJQTFEOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-(benzyloxy)-1-{[2-(2-fluorophenyl)-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): 2.413378
• LogD (pH = 7.4): 4.0682826
• Log P: 4.4481015
• 摩尔折射率: 118.1229 cm^3
• 极化性: 41.971317 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.9
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6