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

• ChemBase编号: 395346
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1cnccc1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)OCc1cccnc1)c1cscc1
• InChI: InChI=1S/C20H23N3O2S/c1-15-19(22-20(25-15)17-6-10-26-14-17)12-23-8-4-18(5-9-23)24-13-16-3-2-7-21-11-16/h2-3,6-7,10-11,14,18H,4-5,8-9,12-13H2,1H3
• InChIKey: SJLPSWLEYXSBBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21379134
• LogD (pH = 7.4): 1.960373
• Log P: 2.4107661
• 摩尔折射率: 113.0762 cm^3
• 极化性: 40.083687 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.4
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6