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

• ChemBase编号: 487250
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cn(nc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C19H27FN4O2/c1-22-11-15(10-21-22)12-23-6-7-24(17(14-23)5-8-25)13-16-3-4-18(26-2)9-19(16)20/h3-4,9-11,17,25H,5-8,12-14H2,1-2H3
• InChIKey: UIGVTHDHAQCPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6007615
• LogD (pH = 7.4): 1.0094681
• Log P: 1.3287508
• 摩尔折射率: 111.6743 cm^3
• 极化性: 38.346363 Å^3
• 极化表面积: 53.76 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: 2.09
• LOG S: -0.49
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6