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

• ChemBase编号: 320982
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O3/c1-17-5-4-6-19(15-17)24-25-23(18(2)28-24)16-26-13-11-22(12-14-26)29-21-9-7-20(27-3)8-10-21/h4-10,15,22H,11-14,16H2,1-3H3
• InChIKey: GYPBYKDWAYVLJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2049484
• LogD (pH = 7.4): 3.8311558
• Log P: 4.1702986
• 摩尔折射率: 124.5278 cm^3
• 极化性: 44.753284 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: 4.49
• LOG S: -4.55
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5