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

• ChemBase编号: 324296
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H22FN3O/c22-19-10-4-6-16(12-19)13-20-23-21(26-24-20)15-25-11-5-9-18(14-25)17-7-2-1-3-8-17/h1-4,6-8,10,12,18H,5,9,11,13-15H2
• InChIKey: OQUYULUBWQDONR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5205078
• LogD (pH = 7.4): 4.2261696
• Log P: 4.690452
• 摩尔折射率: 100.8151 cm^3
• 极化性: 37.80193 Å^3

Provided by Chembridge

• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.51