1-{3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}-4-phenylpiperidine

• ChemBase编号: 598352
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N2CCC(CC2)c2ccccc2)cc(no1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-27-21-9-7-17(8-10-21)15-20-16-22(28-24-20)23(26)25-13-11-19(12-14-25)18-5-3-2-4-6-18/h2-10,16,19H,11-15H2,1H3
• InChIKey: HZZZZGSKKVVZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}-4-phenylpiperidine
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carbonyl}-4-phenylpiperidine
• 别名: 1-{[3-(4-methoxybenzyl)-5-isoxazolyl]carbonyl}-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6350124
• LogD (pH = 7.4): 3.6350126
• Log P: 3.6350126
• 摩尔折射率: 108.8115 cm^3
• 极化性: 41.095013 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: 3.69
• LOG S: -5.52
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4