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

• ChemBase编号: 698094
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: n1oc(cc1C)CCN1CCC(Oc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)CCc1onc(c1)C
• InChI: InChI=1S/C17H21FN2O2/c1-13-12-17(22-19-13)8-11-20-9-6-16(7-10-20)21-15-4-2-14(18)3-5-15/h2-5,12,16H,6-11H2,1H3
• InChIKey: OWUJKYRMYZIXON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43188512
• LogD (pH = 7.4): 1.34212
• Log P: 2.1854322
• 摩尔折射率: 83.5777 cm^3
• 极化性: 31.627472 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.39
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5