2-{4-[(4-ethynylphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 840623
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1(C(CN(Cc2ccc(C#C)cc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C23H28N2O/c1-2-20-8-10-22(11-9-20)18-24-15-16-25(23(19-24)13-17-26)14-12-21-6-4-3-5-7-21/h1,3-11,23,26H,12-19H2
• InChIKey: ICXAYDIYQVCFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethynylphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-ethynylphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-ethynylbenzyl)-1-(2-phenylethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34452304
• LogD (pH = 7.4): 2.0574675
• Log P: 3.3553565
• 摩尔折射率: 106.0186 cm^3
• 极化性: 41.995857 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -2.69
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8