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

• ChemBase编号: 585848
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cn(nc1C)C
• InChI: InChI=1S/C19H27FN4O/c1-15-17(12-22(2)21-15)13-23-8-9-24(19(14-23)7-10-25)11-16-3-5-18(20)6-4-16/h3-6,12,19,25H,7-11,13-14H2,1-2H3
• InChIKey: AVQWOASFYWZZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorobenzyl)-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): -0.68930817
• LogD (pH = 7.4): 1.048675
• Log P: 1.6177922
• 摩尔折射率: 109.8026 cm^3
• 极化性: 37.57607 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.0
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6