1-(5-methyl-1,2-oxazole-4-carbonyl)-3,3-diphenylpiperidine

• ChemBase编号: 502108
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N2O2/c1-17-20(15-23-26-17)21(25)24-14-8-13-22(16-24,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,15H,8,13-14,16H2,1H3
• InChIKey: NQYYERBTHODLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-4-carbonyl)-3,3-diphenylpiperidine
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-4-carbonyl)-3,3-diphenylpiperidine
• 别名: 1-[(5-methylisoxazol-4-yl)carbonyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6962922
• LogD (pH = 7.4): 3.6962926
• Log P: 3.6962926
• 摩尔折射率: 113.2176 cm^3
• 极化性: 38.57722 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.84
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3