2-{4-[(2,5-difluorophenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 393703
• 分子式: C22H28F2N2O
• 平均质量: 374.4673264
• 单一同位素质量: 374.21696997
• SMILES: c1(CN2CC(N(CC2)CCCc2ccccc2)CCO)c(ccc(c1)F)F
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C22H28F2N2O/c23-20-8-9-22(24)19(15-20)16-25-12-13-26(21(17-25)10-14-27)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,21,27H,4,7,10-14,16-17H2
• InChIKey: PMMMBFMZDPVGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-difluorophenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,5-difluorophenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,5-difluorobenzyl)-1-(3-phenylpropyl)-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): 1.012872
• LogD (pH = 7.4): 2.75334
• Log P: 3.9344938
• 摩尔折射率: 105.8801 cm^3
• 极化性: 40.504414 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -3.12
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8