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

• ChemBase编号: 536580
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C16H19F2N3O2/c1-21-7-5-10(6-8-21)9-13-19-16(23-20-13)11-3-4-12(17)15(22-2)14(11)18/h3-4,10H,5-9H2,1-2H3
• InChIKey: MLHMPEPAAUVWIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1013319
• LogD (pH = 7.4): 1.6067655
• Log P: 3.0705302
• 摩尔折射率: 93.5975 cm^3
• 极化性: 31.260149 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: 2.78
• LOG S: -2.92
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4