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

• ChemBase编号: 315110
• 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)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C23H27N3O2/c1-17-5-3-7-20(13-17)23-25-22(18(2)28-23)15-26-11-8-21(9-12-26)27-16-19-6-4-10-24-14-19/h3-7,10,13-14,21H,8-9,11-12,15-16H2,1-2H3
• InChIKey: CMJCQESDSPQXAK-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-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[5-methyl-2-(3-methylphenyl)-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): 0.84490585
• LogD (pH = 7.4): 2.620856
• Log P: 3.1437457
• 摩尔折射率: 121.0116 cm^3
• 极化性: 43.191624 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: 2.76
• LOG S: -4.13
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6