1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 409377
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1c(noc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C15H18FN3O2/c1-20-14-8-11(2-3-13(14)16)9-19-6-4-12(5-7-19)15-17-10-21-18-15/h2-3,8,10,12H,4-7,9H2,1H3
• InChIKey: SXOCBJMPGUOFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-(4-fluoro-3-methoxybenzyl)-4-(1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4065969
• LogD (pH = 7.4): 2.0367835
• Log P: 2.376686
• 摩尔折射率: 78.317 cm^3
• 极化性: 29.02441 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.56
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4