4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 465257
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)CN(Cc2nc(on2)C2CC2)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C22H22N4O2/c27-21-15-25(14-20-23-22(28-24-20)17-10-11-17)12-13-26(21)19-9-5-4-8-18(19)16-6-2-1-3-7-16/h1-9,17H,10-15H2
• InChIKey: VIGBORLDMLHVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.516182
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4523864
• LogD (pH = 7.4): 3.4575787
• Log P: 3.4576454
• 摩尔折射率: 107.2124 cm^3
• 极化性: 41.89507 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.44
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5