1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methylphenoxy)piperidine

• ChemBase编号: 374857
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CCC(Oc2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C24H28N2O3/c1-17-4-8-21(9-5-17)29-22-12-14-26(15-13-22)16-23-18(2)28-24(25-23)19-6-10-20(27-3)11-7-19/h4-11,22H,12-16H2,1-3H3
• InChIKey: BFGSDWNEVTUEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methylphenoxy)piperidine
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methylphenoxy)piperidine
• 别名: 1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2157333
• LogD (pH = 7.4): 3.8372009
• Log P: 4.1702986
• 摩尔折射率: 124.5278 cm^3
• 极化性: 44.751907 Å^3
• 极化表面积: 47.73 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: 4.42
• LOG S: -4.55
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5