2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(4-fluorophenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 423075
• 分子式: C23H26F2N4O
• 平均质量: 412.4755464
• 单一同位素质量: 412.20746791
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C23H26F2N4O/c24-20-4-2-18(3-5-20)15-28-12-11-27(17-22(28)8-13-30)16-19-14-21(25)6-7-23(19)29-10-1-9-26-29/h1-7,9-10,14,22,30H,8,11-13,15-17H2
• InChIKey: LDLLCOAPKUJZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(4-fluorophenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-[(4-fluorophenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-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): 0.9397959
• LogD (pH = 7.4): 2.6858974
• Log P: 3.2870824
• 摩尔折射率: 114.8858 cm^3
• 极化性: 43.973965 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: -3.15
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7