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

• ChemBase编号: 540269
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: n1c(noc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C25H25N5O/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)30-17-15-29(16-18-30)19-23-27-25(28-31-23)22-13-7-8-14-26-22/h1-14,24H,15-19H2
• InChIKey: NCOUGZDQDKUVJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.78
• LOG S: -2.69
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 2.558481
• LogD (pH = 7.4): 4.267919
• Log P: 4.7404227
• 摩尔折射率: 132.3715 cm^3
• 极化性: 47.413773 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0