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

• ChemBase编号: 479264
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)OCc1cccnc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H29N3O2/c1-21-27(19-31-16-13-26(14-17-31)32-20-22-6-5-15-29-18-22)30-28(33-21)25-11-9-24(10-12-25)23-7-3-2-4-8-23/h2-12,15,18,26H,13-14,16-17,19-20H2,1H3
• InChIKey: IAHVMDHPRQVOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[2-(4-biphenylyl)-5-methyl-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): 1.999269
• LogD (pH = 7.4): 3.7698267
• Log P: 4.2775497
• 摩尔折射率: 141.1066 cm^3
• 极化性: 52.440742 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.54
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7