3-(4-methylphenoxymethyl)-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 548378
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)c(noc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-17-9-11-20(12-10-17)27-15-18-6-5-13-25(14-18)23(26)21-16-28-24-22(21)19-7-3-2-4-8-19/h2-4,7-12,16,18H,5-6,13-15H2,1H3
• InChIKey: GKTBCPJLRDPFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(4-methylphenoxymethyl)-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 3-[(4-methylphenoxy)methyl]-1-[(3-phenyl-4-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3366494
• LogD (pH = 7.4): 4.3366494
• Log P: 4.3366494
• 摩尔折射率: 108.8806 cm^3
• 极化性: 42.46484 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5