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

• ChemBase编号: 621205
• 分子式: C22H29FN2O
• 平均质量: 356.4768632
• 单一同位素质量: 356.22639178
• SMILES: N1(C(CN(CC1)CCCc1ccccc1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCCc2ccccc2)CCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O/c23-21-10-8-20(9-11-21)17-25-15-14-24(18-22(25)12-16-26)13-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,22,26H,4,7,12-18H2
• InChIKey: FORJUQIVHZMBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(3-phenylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.755697
• LogD (pH = 7.4): 2.4572127
• Log P: 3.791792
• 摩尔折射率: 105.6637 cm^3
• 极化性: 40.859905 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: 4.55
• LOG S: -2.82
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8