2-{1-[(2-fluorophenyl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 857719
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2c(OCC=C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccccc1OCC=C
• InChI: InChI=1S/C23H29FN2O2/c1-2-15-28-23-10-6-4-8-20(23)16-25-12-13-26(21(18-25)11-14-27)17-19-7-3-5-9-22(19)24/h2-10,21,27H,1,11-18H2
• InChIKey: ZFWARBPBYQFCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-[4-[2-(allyloxy)benzyl]-1-(2-fluorobenzyl)-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): 1.4462539
• LogD (pH = 7.4): 3.1530669
• Log P: 3.6321406
• 摩尔折射率: 111.9336 cm^3
• 极化性: 43.20265 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -2.06
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9