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

• ChemBase编号: 538563
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C16H20FN3O/c1-12-6-4-5-9-20(12)11-16-18-15(19-21-16)10-13-7-2-3-8-14(13)17/h2-3,7-8,12H,4-6,9-11H2,1H3
• InChIKey: IDCBTPKDZAEFSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8152293
• LogD (pH = 7.4): 3.332388
• Log P: 3.5628984
• 摩尔折射率: 80.6673 cm^3
• 极化性: 30.147945 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.61
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4