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

• ChemBase编号: 528567
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)c1ccncc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C23H27N3O2/c1-3-27-22-7-5-4-6-20(22)23-25-21(17(2)28-23)16-26-14-10-19(11-15-26)18-8-12-24-13-9-18/h4-9,12-13,19H,3,10-11,14-16H2,1-2H3
• InChIKey: WBWOZVOWEVWSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89253455
• LogD (pH = 7.4): 2.7630594
• Log P: 3.414991
• 摩尔折射率: 120.8797 cm^3
• 极化性: 43.183304 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: 3.06
• LOG S: -4.16
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4