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

• ChemBase编号: 396391
• 分子式: C23H26F2N4O
• 平均质量: 412.4755464
• 单一同位素质量: 412.20746791
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H26F2N4O/c24-20-7-5-17(6-8-20)23-19(13-26-27-23)14-28-10-11-29(21(16-28)9-12-30)15-18-3-1-2-4-22(18)25/h1-8,13,21,30H,9-12,14-16H2,(H,26,27)
• InChIKey: DVXACFQKSYIZKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1317594
• LogD (pH = 7.4): 2.8881054
• Log P: 3.5385237
• 摩尔折射率: 114.9757 cm^3
• 极化性: 44.64466 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: 4.0
• LOG S: -2.62
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7