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

• ChemBase编号: 725934
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(noc1CN1CCC(Cc2c(F)cccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c1-27-19-8-6-17(7-9-19)22-24-21(28-25-22)15-26-12-10-16(11-13-26)14-18-4-2-3-5-20(18)23/h2-9,16H,10-15H2,1H3
• InChIKey: TYSAJGIZPSVKJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8623736
• LogD (pH = 7.4): 4.5122876
• Log P: 4.8788595
• 摩尔折射率: 118.0211 cm^3
• 极化性: 41.086956 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.02
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5