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

• ChemBase编号: 316842
• 分子式: C15H17ClFN3O
• 平均质量: 309.7663832
• 单一同位素质量: 309.10441808
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c(ccc(c1)Cl)F
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cc(Cl)ccc1F
• InChI: InChI=1S/C15H17ClFN3O/c1-20-6-4-10(5-7-20)8-14-18-15(21-19-14)12-9-11(16)2-3-13(12)17/h2-3,9-10H,4-8H2,1H3
• InChIKey: ARLGJKFWSRCYIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5120004
• LogD (pH = 7.4): 2.2201116
• Log P: 3.683832
• 摩尔折射率: 91.7227 cm^3
• 极化性: 30.893993 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.18
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3