4-(2-fluorophenoxy)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine

• ChemBase编号: 593911
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: c1(onc(c1)C)CN1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C16H19FN2O2/c1-12-10-14(21-18-12)11-19-8-6-13(7-9-19)20-16-5-3-2-4-15(16)17/h2-5,10,13H,6-9,11H2,1H3
• InChIKey: IHZIFTLYAHCUTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19882445
• LogD (pH = 7.4): 1.8076766
• Log P: 2.1254723
• 摩尔折射率: 78.7123 cm^3
• 极化性: 29.866444 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.25
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4