2-{1-[(3-methoxyphenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 731982
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)CC#Cc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-27-23-11-5-9-21(17-23)18-25-15-14-24(19-22(25)12-16-26)13-6-10-20-7-3-2-4-8-20/h2-5,7-9,11,17,22,26H,12-16,18-19H2,1H3
• InChIKey: UWPXKPVLKYGNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3-methoxybenzyl)-4-(3-phenyl-2-propyn-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9124982
• LogD (pH = 7.4): 2.6528404
• Log P: 3.2320328
• 摩尔折射率: 108.1864 cm^3
• 极化性: 42.718346 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -2.38
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7