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

• ChemBase编号: 743996
• 分子式: C27H27FN4O
• 平均质量: 442.5278832
• 单一同位素质量: 442.21688972
• SMILES: c1(nc(on1)CN1CCN(Cc2cc(F)ccc2)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27FN4O/c28-24-13-7-8-21(18-24)19-31-14-16-32(17-15-31)20-25-29-27(30-33-25)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,18,26H,14-17,19-20H2
• InChIKey: VRUJDRVNAQJWBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1947846
• LogD (pH = 7.4): 5.4860797
• Log P: 5.604083
• 摩尔折射率: 129.4387 cm^3
• 极化性: 48.98998 Å^3

Provided by Chembridge

• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.04