2-(4-fluorophenyl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

• ChemBase编号: 316447
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1c(noc1COC)CN1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O2/c1-21-11-16-18-15(19-22-16)10-20-9-3-2-4-14(20)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3
• InChIKey: RTCWQFPDNRSRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• 别名: 2-(4-fluorophenyl)-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5621786
• LogD (pH = 7.4): 2.8967907
• Log P: 2.903268
• 摩尔折射率: 82.2628 cm^3
• 极化性: 30.942417 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.52
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5