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

• ChemBase编号: 411626
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C23H27N3O2/c1-17-6-3-8-20(12-17)23-25-22(18(2)28-23)15-26-11-5-9-21(14-26)27-16-19-7-4-10-24-13-19/h3-4,6-8,10,12-13,21H,5,9,11,14-16H2,1-2H3
• InChIKey: YTWULPYSNYIEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-3-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): 1.5333104
• LogD (pH = 7.4): 3.2222843
• Log P: 3.6011486
• 摩尔折射率: 120.7908 cm^3
• 极化性: 43.19162 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: 3.51
• LOG S: -4.33
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6