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

• ChemBase编号: 767095
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H28N4O2/c1-4-10-22(11-5-1)27(23-12-6-2-7-13-23)31-18-16-30(17-19-31)20-26-28-25(29-33-26)21-32-24-14-8-3-9-15-24/h1-15,27H,16-21H2
• InChIKey: FVSOMBDNJIKHPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0680375
• LogD (pH = 7.4): 4.771765
• Log P: 5.231877
• 摩尔折射率: 130.0758 cm^3
• 极化性: 50.11513 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.04
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8