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

• ChemBase编号: 672153
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1ccccc1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)OCc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C24H28N2O2/c1-18-8-6-7-11-22(18)24-25-23(19(2)28-24)16-26-14-12-21(13-15-26)27-17-20-9-4-3-5-10-20/h3-11,21H,12-17H2,1-2H3
• InChIKey: UHFDMJPMWLFYRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0976467
• LogD (pH = 7.4): 3.8252687
• Log P: 4.3614182
• 摩尔折射率: 123.1685 cm^3
• 极化性: 44.111366 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: 3.96
• LOG S: -4.53
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6