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

• ChemBase编号: 680554
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: n1c(noc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H26N4O/c1-4-10-21(11-5-1)25(22-12-6-2-7-13-22)30-18-16-29(17-19-30)20-24-27-26(28-31-24)23-14-8-3-9-15-23/h1-15,25H,16-20H2
• InChIKey: SKWVFSCLLXIEEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3966436
• LogD (pH = 7.4): 5.108688
• Log P: 5.5870767
• 摩尔折射率: 134.9004 cm^3
• 极化性: 48.324974 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: 4.97
• LOG S: -3.26
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6