1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-fluorophenyl)piperidine

• ChemBase编号: 862041
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: c1(CN2C(c3ccc(cc3)F)CCCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1Cc1c(C)noc1C
• InChI: InChI=1S/C17H21FN2O/c1-12-16(13(2)21-19-12)11-20-10-4-3-5-17(20)14-6-8-15(18)9-7-14/h6-9,17H,3-5,10-11H2,1-2H3
• InChIKey: MONAYQMDVYPVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-fluorophenyl)piperidine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(4-fluorophenyl)piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-(4-fluorophenyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0388669
• LogD (pH = 7.4): 2.784913
• Log P: 3.3874278
• 摩尔折射率: 82.4251 cm^3
• 极化性: 30.924246 Å^3
• 极化表面积: 29.27 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: 3.02
• LOG S: -2.87
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3