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

• ChemBase编号: 359316
• 分子式: C22H22ClFN2O2
• 平均质量: 400.8736832
• 单一同位素质量: 400.13538385
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(F)cccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)Oc1ccccc1F)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClFN2O2/c1-15-20(25-22(27-15)17-6-2-3-7-18(17)23)14-26-12-10-16(11-13-26)28-21-9-5-4-8-19(21)24/h2-9,16H,10-14H2,1H3
• InChIKey: HHPJYAYMWOJWSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7919872
• LogD (pH = 7.4): 4.3205285
• Log P: 4.561295
• 摩尔折射率: 118.0446 cm^3
• 极化性: 42.005653 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: 4.47
• LOG S: -5.37
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5