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

• ChemBase编号: 480975
• 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(CC1)OCc1ccccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C23H24F2N2O2/c1-16-22(26-23(29-16)20-8-7-18(24)13-21(20)25)14-27-11-9-19(10-12-27)28-15-17-5-3-2-4-6-17/h2-8,13,19H,9-12,14-15H2,1H3
• InChIKey: VSSQVLKRNBVKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(benzyloxy)-1-{[2-(2,4-difluorophenyl)-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): 1.9937843
• LogD (pH = 7.4): 3.6861765
• Log P: 4.1334004
• 摩尔折射率: 118.5601 cm^3
• 极化性: 41.6373 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: 4.07
• LOG S: -4.93
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6