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

• ChemBase编号: 672652
• 分子式: C27H28N4O
• 平均质量: 424.53742
• 单一同位素质量: 424.22631154
• SMILES: c1(nc(on1)CN1CC(N(CC1)C)c1ccccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H28N4O/c1-30-17-18-31(19-24(30)21-11-5-2-6-12-21)20-25-28-27(29-32-25)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24,26H,17-20H2,1H3
• InChIKey: BQVSECBBYKNYHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3919363
• LogD (pH = 7.4): 5.083111
• Log P: 5.5178227
• 摩尔折射率: 128.8925 cm^3
• 极化性: 49.37537 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.95
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6