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

• ChemBase编号: 553220
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: N1(Cc2c(F)cccc2)C(CN(CC1)CC#Cc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CC#Cc2ccccc2)CCN1Cc1ccccc1F
• InChI: InChI=1S/C22H25FN2O/c23-22-11-5-4-10-20(22)17-25-15-14-24(18-21(25)12-16-26)13-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,21,26H,12-18H2
• InChIKey: CINJICUMTXDDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-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): 1.6129559
• LogD (pH = 7.4): 3.2185147
• Log P: 3.532406
• 摩尔折射率: 101.9396 cm^3
• 极化性: 39.826714 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: 3.8
• LOG S: -2.5
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7