3-({[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 339336
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C23H27N3O2S/c1-17-22(25-23(28-17)19-5-7-21(29-2)8-6-19)15-26-12-9-20(10-13-26)27-16-18-4-3-11-24-14-18/h3-8,11,14,20H,9-10,12-13,15-16H2,1-2H3
• InChIKey: JSJCSUXCGQIRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-({[1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-4-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9840536
• LogD (pH = 7.4): 2.753587
• Log P: 3.2585413
• 摩尔折射率: 128.7293 cm^3
• 极化性: 46.30859 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.31
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6