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

• ChemBase编号: 525769
• 分子式: C23H25FN2O2S
• 平均质量: 412.5202032
• 单一同位素质量: 412.16207727
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)Oc1cccc(c1)F)C
• InChI: InChI=1S/C23H25FN2O2S/c1-16-22(25-23(27-16)17-6-8-21(29-2)9-7-17)15-26-12-10-19(11-13-26)28-20-5-3-4-18(24)14-20/h3-9,14,19H,10-13,15H2,1-2H3
• InChIKey: FTJLVAWUFLRUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• IUPAC传统名: 4-(3-fluorophenoxy)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine
• 别名: 4-(3-fluorophenoxy)-1-({5-methyl-2-[4-(methylthio)phenyl]-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): 2.6998842
• LogD (pH = 7.4): 4.289274
• Log P: 4.585468
• 摩尔折射率: 125.9987 cm^3
• 极化性: 44.99616 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: 4.78
• LOG S: -5.58
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5