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

• ChemBase编号: 315497
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: c1(C(=O)N2CC(c3ccccc3)CCC2)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H21FN2O2/c23-19-10-8-16(9-11-19)13-20-14-21(27-24-20)22(26)25-12-4-7-18(15-25)17-5-2-1-3-6-17/h1-3,5-6,8-11,14,18H,4,7,12-13,15H2
• InChIKey: KDUSTTWKZIEUDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.013339
• LogD (pH = 7.4): 4.0133395
• Log P: 4.0133395
• 摩尔折射率: 102.4877 cm^3
• 极化性: 38.239983 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -6.14
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4