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

• ChemBase编号: 389310
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)OCc1ccccn1)C
• InChI: InChI=1S/C23H27N3O2/c1-17-6-8-19(9-7-17)23-25-22(18(2)28-23)15-26-13-10-21(11-14-26)27-16-20-5-3-4-12-24-20/h3-9,12,21H,10-11,13-16H2,1-2H3
• InChIKey: FCHKOVFMUXUOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[5-methyl-2-(4-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): 1.0028902
• LogD (pH = 7.4): 2.7241316
• Log P: 3.2252176
• 摩尔折射率: 120.4894 cm^3
• 极化性: 43.19177 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: -4.67
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6