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

• ChemBase编号: 395621
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-18-23(16-26-14-12-19(13-15-26)17-27-2)25-24(28-18)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3
• InChIKey: NUUBOORYTHUXDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7797571
• LogD (pH = 7.4): 3.5420442
• Log P: 4.2313495
• 摩尔折射率: 123.4689 cm^3
• 极化性: 45.59307 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.05
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5