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

• ChemBase编号: 491755
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)CC#Cc1ccccc1
• InChI: InChI=1S/C22H24F2N2O/c23-21-9-8-19(15-22(21)24)16-26-13-12-25(17-20(26)10-14-27)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,27H,10-14,16-17H2
• InChIKey: BCJNNILRRGVKGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.018624
• LogD (pH = 7.4): 3.4803305
• Log P: 3.675108
• 摩尔折射率: 102.156 cm^3
• 极化性: 39.473995 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: 3.87
• LOG S: -3.21
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7