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

• ChemBase编号: 686489
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: c1(nc(c(o1)C)CN1CCC(C(O)(C)C)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)C(O)(C)C)c1sccc1C
• InChI: InChI=1S/C18H26N2O2S/c1-12-7-10-23-16(12)17-19-15(13(2)22-17)11-20-8-5-14(6-9-20)18(3,4)21/h7,10,14,21H,5-6,8-9,11H2,1-4H3
• InChIKey: HXEPEJQPDHDDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propan-2-ol
• 别名: 2-(1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.064482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82440096
• LogD (pH = 7.4): 2.5049708
• Log P: 2.9287188
• 摩尔折射率: 104.5696 cm^3
• 极化性: 36.765915 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: 2.94
• LOG S: -3.14
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4