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

• ChemBase编号: 379810
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C18H24N2O2S/c1-13-17(11-20-9-3-4-14(10-20)12-21)19-18(22-13)15-5-7-16(23-2)8-6-15/h5-8,14,21H,3-4,9-12H2,1-2H3
• InChIKey: DCADMCKJEIAFCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23764598
• LogD (pH = 7.4): 1.9881717
• Log P: 2.6107717
• 摩尔折射率: 106.2416 cm^3
• 极化性: 37.539585 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 2.99
• LOG S: -3.17
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5