5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol

• ChemBase编号: 448849
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C(#CC(O)(C)C)C(c1c(c2ccccc2)cccc1)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(c1ccccc1c1ccccc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H30N2O2/c1-24(2,28)13-12-23(26-16-14-25(15-17-26)18-19-27)22-11-7-6-10-21(22)20-8-4-3-5-9-20/h3-11,23,27-28H,14-19H2,1-2H3
• InChIKey: CONUCAOFTWTMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol
• IUPAC传统名: 5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-5-(2-phenylphenyl)pent-3-yn-2-ol
• 别名: 5-biphenyl-2-yl-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpent-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.798887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82784104
• LogD (pH = 7.4): 2.5877242
• Log P: 3.2595463
• 摩尔折射率: 115.6622 cm^3
• 极化性: 45.90845 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.75
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7