2-(4-fluorophenyl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 628080
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)c(noc1C)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H21FN2O2/c1-15-20(21(24-27-15)17-7-3-2-4-8-17)22(26)25-14-6-5-9-19(25)16-10-12-18(23)13-11-16/h2-4,7-8,10-13,19H,5-6,9,14H2,1H3
• InChIKey: VFGPQOQLVGDQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 2-(4-fluorophenyl)-1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6457276
• LogD (pH = 7.4): 4.645729
• Log P: 4.645729
• 摩尔折射率: 102.9269 cm^3
• 极化性: 39.58386 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: 2.68
• LOG S: -4.15
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3