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

• ChemBase编号: 470810
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H27FN4O/c24-21-8-6-18(7-9-21)15-28-12-11-27(17-22(28)10-13-29)16-20-14-25-26-23(20)19-4-2-1-3-5-19/h1-9,14,22,29H,10-13,15-17H2,(H,25,26)
• InChIKey: HWQJXLCBUZVJEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7737129
• LogD (pH = 7.4): 2.5482683
• Log P: 3.3958218
• 摩尔折射率: 114.7593 cm^3
• 极化性: 45.010174 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.82
• LOG S: -2.63
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7