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

• ChemBase编号: 759344
• 分子式: C23H26F2N4O
• 平均质量: 412.4755464
• 单一同位素质量: 412.20746791
• SMILES: n1(ncc(c1)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H26F2N4O/c24-20-3-1-18(2-4-20)15-28-11-10-27(17-23(28)9-12-30)14-19-13-26-29(16-19)22-7-5-21(25)6-8-22/h1-8,13,16,23,30H,9-12,14-15,17H2
• InChIKey: HUXXTRDVXKTDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(4-fluorophenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-fluorobenzyl)-4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): 1.1005976
• LogD (pH = 7.4): 2.8075945
• Log P: 3.2870824
• 摩尔折射率: 114.8858 cm^3
• 极化性: 43.973255 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -3.56
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7