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

• ChemBase编号: 422067
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(O)CCC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCCC(C1)O
• InChI: InChI=1S/C17H22N2O2S/c1-12-16(11-19-9-3-4-14(20)10-19)18-17(21-12)13-5-7-15(22-2)8-6-13/h5-8,14,20H,3-4,9-11H2,1-2H3
• InChIKey: PPOLONGKMDZTHD-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-ol
• IUPAC传统名: 1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-ol
• 别名: 1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49812064
• LogD (pH = 7.4): 2.165649
• Log P: 2.5660172
• 摩尔折射率: 101.3016 cm^3
• 极化性: 35.69633 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.91
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4