2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 579985
• 分子式: C23H28FN5O
• 平均质量: 409.4997232
• 单一同位素质量: 409.22778876
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C23H28FN5O/c1-18-4-2-5-21(26-18)16-28-12-11-27(17-22(28)8-13-30)15-19-14-20(24)6-7-23(19)29-10-3-9-25-29/h2-7,9-10,14,22,30H,8,11-13,15-17H2,1H3
• InChIKey: PDTQMYMMPFBUPA-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-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.026179397
• LogD (pH = 7.4): 1.7372311
• Log P: 2.1395502
• 摩尔折射率: 116.5818 cm^3
• 极化性: 45.185036 Å^3
• 极化表面积: 57.42 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: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -2.96
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7