4-(4-fluorophenoxy)-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine

• ChemBase编号: 753232
• 分子式: C16H17FN2O3
• 平均质量: 304.3161832
• 单一同位素质量: 304.12232063
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(F)cc2)ncoc1C
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C16H17FN2O3/c1-11-15(18-10-21-11)16(20)19-8-6-14(7-9-19)22-13-4-2-12(17)3-5-13/h2-5,10,14H,6-9H2,1H3
• InChIKey: NLMDCKLTTHQVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(4-fluorophenoxy)-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine
• 别名: 4-(4-fluorophenoxy)-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5934544
• LogD (pH = 7.4): 1.5934545
• Log P: 1.5934545
• 摩尔折射率: 78.6175 cm^3
• 极化性: 29.418081 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.37
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3