2-{1-[(4-methylphenyl)methyl]-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 434462
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1c(noc1CN1CC(N(Cc2ccc(cc2)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-18-7-9-19(10-8-18)15-27-13-12-26(16-21(27)11-14-28)17-22-24-23(25-29-22)20-5-3-2-4-6-20/h2-10,21,28H,11-17H2,1H3
• InChIKey: HYGJTQPDXBONNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methylbenzyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4901292
• LogD (pH = 7.4): 3.2197661
• Log P: 3.7421534
• 摩尔折射率: 126.4867 cm^3
• 极化性: 44.755062 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -2.65
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7