2-methyl-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 448500
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: c1(nc(c(o1)C)CN1C(C)CCCC1)c1cscc1
• Canonical SMILES: CC1CCCCN1Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C15H20N2OS/c1-11-5-3-4-7-17(11)9-14-12(2)18-15(16-14)13-6-8-19-10-13/h6,8,10-11H,3-5,7,9H2,1-2H3
• InChIKey: YBJZPUIBFXVIHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6010208
• LogD (pH = 7.4): 2.3748548
• Log P: 3.2097206
• 摩尔折射率: 88.7058 cm^3
• 极化性: 30.698788 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.92
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3