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

• ChemBase编号: 590291
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C18H24N2O3S/c1-13-16(11-20-9-7-18(22,12-21)8-10-20)19-17(23-13)14-3-5-15(24-2)6-4-14/h3-6,21-22H,7-12H2,1-2H3
• InChIKey: JKMALJAEICLAJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42650896
• LogD (pH = 7.4): 1.1017424
• Log P: 1.3422809
• 摩尔折射率: 107.7043 cm^3
• 极化性: 38.155994 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.23
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5