3-[2-(4-fluorophenyl)ethyl]-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 662710
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C20H25FN2O2/c1-14(2)19-12-18(22-25-19)20(24)23-11-3-4-16(13-23)6-5-15-7-9-17(21)10-8-15/h7-10,12,14,16H,3-6,11,13H2,1-2H3
• InChIKey: SFGCFPPSAPRERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4896727
• LogD (pH = 7.4): 4.4896727
• Log P: 4.4896727
• 摩尔折射率: 96.2721 cm^3
• 极化性: 35.955704 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.41
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5