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

• ChemBase编号: 865130
• 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(Cc2c(F)cccc2)CC1)CCO)c1cc(F)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H26F2N4O/c24-20-5-3-6-21(12-20)29-15-18(13-26-29)14-27-9-10-28(22(17-27)8-11-30)16-19-4-1-2-7-23(19)25/h1-7,12-13,15,22,30H,8-11,14,16-17H2
• InChIKey: YEAYQVHKVJLAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(2-fluorophenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-fluorobenzyl)-4-{[1-(3-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): 1.2526139
• LogD (pH = 7.4): 2.907512
• Log P: 3.2870824
• 摩尔折射率: 114.8858 cm^3
• 极化性: 43.97556 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: -3.08
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7